data_PRDCC_002277
# 
_chem_comp.id                                    PRD_002277 
_chem_comp.name                                  "N-{(2S,4R)-2-[(1R)-3-amino-1-({N-[(2R)-2-{(1R)-1-[(N-{(2S)-2-[(1S)-3-amino-1-({N-[(3S,6R)-3-(3-amino-3-oxopropyl)-6-(hydroxymethyl)-5-oxo-3,4,5,6-tetrahydropyrazin-2-yl]-L-seryl-L-prolylglycyl}amino)-3-oxopropyl]-2,3-dihydro-1,3-thiazole-4-carbonyl}-L-alanyl)amino]-2-hydroxyethyl}-2,3-dihydro-1,3-thiazole-4-carbonyl]-L-seryl}amino)-3-oxopropyl]-1,3-oxazolidine-4-carbonyl}-L-alanyl-L-seryl-N-{(1S)-3-amino-1-[(2S)-4-{[(2S,3S)-3-hydroxy-1-oxobutan-2-yl]carbamoyl}-2,3-dihydro-1,3-thiazol-2-yl]-3-oxopropyl}-L-alaninamide" 
_chem_comp.formula                               "C64 H93 N23 O25 S3" 
_chem_comp.formula_weight                        1680.757 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_002277 C1  C1  C 0 1 N N N 74.039 -49.729 -2.035  ? ? ? 9VA 1  CAC  polymer 1 1 1   ? ? ? 
PRD_002277 N1  N1  N 0 1 N N N 74.944 -50.761 -2.158  ? ? ? 9VA 1  NFB  polymer 1 1 2   ? ? ? 
PRD_002277 C2  C2  C 0 1 N N S 76.380 -50.614 -1.863  ? ? ? 9VA 1  CFA  polymer 1 1 3   ? ? ? 
PRD_002277 C3  C3  C 0 1 N N N 77.161 -50.817 -3.161  ? ? ? 9VA 1  CFD  polymer 1 1 4   ? ? ? 
PRD_002277 O1  O1  O 0 1 N N N 76.749 -49.857 -4.125  ? ? ? 9VA 1  OFE  polymer 1 1 5   ? ? ? 
PRD_002277 C4  C4  C 0 1 N N N 76.710 -49.376 -1.314  ? ? ? 9VA 1  CEZ  polymer 1 1 6   ? ? ? 
PRD_002277 O2  O2  O 0 1 N N N 77.863 -49.142 -0.962  ? ? ? 9VA 1  OFC  polymer 1 1 7   ? ? ? 
PRD_002277 N2  N2  N 0 1 N N N 75.773 -48.360 -1.140  ? ? ? 9VA 1  NAA  polymer 1 1 8   ? ? ? 
PRD_002277 C5  C5  C 0 1 N N S 74.355 -48.478 -1.508  ? ? ? 9VA 1  CAB  polymer 1 1 9   ? ? ? 
PRD_002277 C6  C6  C 0 1 N N N 73.946 -47.358 -2.478  ? ? ? 9VA 1  CAH  polymer 1 1 10  ? ? ? 
PRD_002277 C7  C7  C 0 1 N N N 74.838 -47.321 -3.721  ? ? ? 9VA 1  CAJ  polymer 1 1 11  ? ? ? 
PRD_002277 C8  C8  C 0 1 N N N 74.621 -45.975 -4.402  ? ? ? 9VA 1  CAK  polymer 1 1 12  ? ? ? 
PRD_002277 O3  O3  O 0 1 N N N 73.492 -45.520 -4.513  ? ? ? 9VA 1  OAL  polymer 1 1 13  ? ? ? 
PRD_002277 N3  N3  N 0 1 N N N 75.706 -45.342 -4.813  ? ? ? 9VA 1  NAM  polymer 1 1 14  ? ? ? 
PRD_002277 N4  N4  N 0 1 N N N 72.775 -49.925 -2.353  ? ? ? SER 2  N    polymer 1 1 15  ? ? ? 
PRD_002277 C9  C9  C 0 1 N N S 72.311 -51.185 -2.918  ? ? ? SER 2  CA   polymer 1 1 16  ? ? ? 
PRD_002277 C10 C10 C 0 1 N N N 72.883 -51.384 -4.341  ? ? ? SER 2  C    polymer 1 1 17  ? ? ? 
PRD_002277 O4  O4  O 0 1 N N N 72.887 -50.487 -5.180  ? ? ? SER 2  O    polymer 1 1 18  ? ? ? 
PRD_002277 C11 C11 C 0 1 N N N 70.784 -51.121 -2.981  ? ? ? SER 2  CB   polymer 1 1 19  ? ? ? 
PRD_002277 O5  O5  O 0 1 N N N 70.267 -52.279 -3.634  ? ? ? SER 2  OG   polymer 1 1 20  ? ? ? 
PRD_002277 N5  N5  N 0 1 N N N 73.266 -52.629 -4.614  ? ? ? PRO 3  N    polymer 1 1 21  ? ? ? 
PRD_002277 C12 C12 C 0 1 N N S 73.936 -53.176 -5.841  ? ? ? PRO 3  CA   polymer 1 1 22  ? ? ? 
PRD_002277 C13 C13 C 0 1 N N N 73.375 -53.158 -7.165  ? ? ? PRO 3  C    polymer 1 1 23  ? ? ? 
PRD_002277 O6  O6  O 0 1 N N N 74.126 -53.399 -8.110  ? ? ? PRO 3  O    polymer 1 1 24  ? ? ? 
PRD_002277 C14 C14 C 0 1 N N N 74.258 -54.637 -5.432  ? ? ? PRO 3  CB   polymer 1 1 25  ? ? ? 
PRD_002277 C15 C15 C 0 1 N N N 74.539 -54.481 -3.962  ? ? ? PRO 3  CG   polymer 1 1 26  ? ? ? 
PRD_002277 C16 C16 C 0 1 N N N 73.316 -53.693 -3.562  ? ? ? PRO 3  CD   polymer 1 1 27  ? ? ? 
PRD_002277 N6  N6  N 0 1 N N N 72.078 -53.025 -7.453  ? ? ? GLY 4  N    polymer 1 1 28  ? ? ? 
PRD_002277 C17 C17 C 0 1 N N N 70.928 -52.645 -6.676  ? ? ? GLY 4  CA   polymer 1 1 29  ? ? ? 
PRD_002277 C18 C18 C 0 1 N N N 70.526 -51.373 -7.429  ? ? ? GLY 4  C    polymer 1 1 30  ? ? ? 
PRD_002277 O7  O7  O 0 1 N N N 69.637 -51.328 -8.274  ? ? ? GLY 4  O    polymer 1 1 31  ? ? ? 
PRD_002277 N7  N7  N 0 1 N N N 71.320 -50.356 -7.168  ? ? ? ASN 5  N    polymer 1 1 32  ? ? ? 
PRD_002277 C19 C19 C 0 1 N N S 71.123 -49.079 -7.785  ? ? ? ASN 5  CA   polymer 1 1 33  ? ? ? 
PRD_002277 C20 C20 C 0 1 N N N 72.114 -49.015 -8.929  ? ? ? ASN 5  C    polymer 1 1 34  ? ? ? 
PRD_002277 C21 C21 C 0 1 N N N 71.551 -48.091 -6.733  ? ? ? ASN 5  CB   polymer 1 1 35  ? ? ? 
PRD_002277 C22 C22 C 0 1 N N N 70.614 -48.051 -5.539  ? ? ? ASN 5  CG   polymer 1 1 36  ? ? ? 
PRD_002277 O8  O8  O 0 1 N N N 70.873 -47.316 -4.591  ? ? ? ASN 5  OD1  polymer 1 1 37  ? ? ? 
PRD_002277 N8  N8  N 0 1 N N N 69.540 -48.831 -5.603  ? ? ? ASN 5  ND2  polymer 1 1 38  ? ? ? 
PRD_002277 N9  N9  N 0 1 N N N 73.429 -48.787 -8.790  ? ? ? BB9 6  N    polymer 1 1 39  ? ? ? 
PRD_002277 C23 C23 C 0 1 N N N 74.116 -48.781 -9.950  ? ? ? BB9 6  CA   polymer 1 1 40  ? ? ? 
PRD_002277 C24 C24 C 0 1 N N N 75.446 -48.580 -9.997  ? ? ? BB9 6  C    polymer 1 1 41  ? ? ? 
PRD_002277 O9  O9  O 0 1 N N N 76.054 -48.463 -11.060 ? ? ? BB9 6  O    polymer 1 1 42  ? ? ? 
PRD_002277 C25 C25 C 0 1 N N N 73.354 -49.016 -11.025 ? ? ? BB9 6  CB   polymer 1 1 43  ? ? ? 
PRD_002277 S1  S1  S 0 1 N N N 71.758 -49.231 -10.462 ? ? ? BB9 6  SG   polymer 1 1 44  ? ? ? 
PRD_002277 N10 N10 N 0 1 N N N 76.053 -48.550 -8.799  ? ? ? ALA 7  N    polymer 1 1 45  ? ? ? 
PRD_002277 C26 C26 C 0 1 N N S 77.496 -48.353 -8.621  ? ? ? ALA 7  CA   polymer 1 1 46  ? ? ? 
PRD_002277 C27 C27 C 0 1 N N N 78.209 -49.707 -8.515  ? ? ? ALA 7  C    polymer 1 1 47  ? ? ? 
PRD_002277 O10 O10 O 0 1 N N N 79.360 -49.836 -8.908  ? ? ? ALA 7  O    polymer 1 1 48  ? ? ? 
PRD_002277 C28 C28 C 0 1 N N N 77.735 -47.571 -7.341  ? ? ? ALA 7  CB   polymer 1 1 49  ? ? ? 
PRD_002277 N11 N11 N 0 1 N N N 77.509 -50.717 -7.987  ? ? ? SER 8  N    polymer 1 1 50  ? ? ? 
PRD_002277 C29 C29 C 0 1 N N S 78.090 -52.061 -7.844  ? ? ? SER 8  CA   polymer 1 1 51  ? ? ? 
PRD_002277 C30 C30 C 0 1 N N N 77.316 -53.040 -8.700  ? ? ? SER 8  C    polymer 1 1 52  ? ? ? 
PRD_002277 C31 C31 C 0 1 N N N 78.022 -52.539 -6.402  ? ? ? SER 8  CB   polymer 1 1 53  ? ? ? 
PRD_002277 O11 O11 O 0 1 N N N 79.208 -52.121 -5.720  ? ? ? SER 8  OG   polymer 1 1 54  ? ? ? 
PRD_002277 N12 N12 N 0 1 N N N 77.151 -54.324 -8.389  ? ? ? BB9 9  N    polymer 1 1 55  ? ? ? 
PRD_002277 C32 C32 C 0 1 N N N 76.431 -55.010 -9.291  ? ? ? BB9 9  CA   polymer 1 1 56  ? ? ? 
PRD_002277 C33 C33 C 0 1 N N N 76.183 -56.316 -9.147  ? ? ? BB9 9  C    polymer 1 1 57  ? ? ? 
PRD_002277 O12 O12 O 0 1 N N N 75.720 -57.000 -10.060 ? ? ? BB9 9  O    polymer 1 1 58  ? ? ? 
PRD_002277 C34 C34 C 0 1 N N N 76.022 -54.279 -10.334 ? ? ? BB9 9  CB   polymer 1 1 59  ? ? ? 
PRD_002277 S2  S2  S 0 1 N N N 76.579 -52.706 -10.113 ? ? ? BB9 9  SG   polymer 1 1 60  ? ? ? 
PRD_002277 N13 N13 N 0 1 N N N 76.544 -56.815 -7.964  ? ? ? SER 10 N    polymer 1 1 61  ? ? ? 
PRD_002277 C35 C35 C 0 1 N N S 76.393 -58.239 -7.639  ? ? ? SER 10 CA   polymer 1 1 62  ? ? ? 
PRD_002277 C36 C36 C 0 1 N N N 75.881 -58.411 -6.194  ? ? ? SER 10 C    polymer 1 1 63  ? ? ? 
PRD_002277 O13 O13 O 0 1 N N N 76.004 -57.516 -5.369  ? ? ? SER 10 O    polymer 1 1 64  ? ? ? 
PRD_002277 C37 C37 C 0 1 N N N 77.785 -58.857 -7.776  ? ? ? SER 10 CB   polymer 1 1 65  ? ? ? 
PRD_002277 O14 O14 O 0 1 N N N 77.733 -60.273 -7.810  ? ? ? SER 10 OG   polymer 1 1 66  ? ? ? 
PRD_002277 N14 N14 N 0 1 N N N 75.315 -59.579 -5.909  ? ? ? ASN 11 N    polymer 1 1 67  ? ? ? 
PRD_002277 C38 C38 C 0 1 N N S 74.811 -59.905 -4.562  ? ? ? ASN 11 CA   polymer 1 1 68  ? ? ? 
PRD_002277 C39 C39 C 0 1 N N N 73.851 -58.858 -3.972  ? ? ? ASN 11 C    polymer 1 1 69  ? ? ? 
PRD_002277 C40 C40 C 0 1 N N N 75.946 -60.083 -3.552  ? ? ? ASN 11 CB   polymer 1 1 70  ? ? ? 
PRD_002277 C41 C41 C 0 1 N N N 76.748 -61.327 -3.915  ? ? ? ASN 11 CG   polymer 1 1 71  ? ? ? 
PRD_002277 O15 O15 O 0 1 N N N 76.291 -62.455 -3.744  ? ? ? ASN 11 OD1  polymer 1 1 72  ? ? ? 
PRD_002277 N15 N15 N 0 1 N N N 77.945 -61.085 -4.436  ? ? ? ASN 11 ND2  polymer 1 1 73  ? ? ? 
PRD_002277 N16 N16 N 0 1 N N N 72.639 -58.552 -4.428  ? ? ? SER 12 N    polymer 1 1 74  ? ? ? 
PRD_002277 C42 C42 C 0 1 N N S 72.182 -57.623 -3.594  ? ? ? SER 12 CA   polymer 1 1 75  ? ? ? 
PRD_002277 C43 C43 C 0 1 N N N 70.988 -57.032 -3.687  ? ? ? SER 12 C    polymer 1 1 76  ? ? ? 
PRD_002277 O16 O16 O 0 1 N N N 70.556 -56.348 -2.768  ? ? ? SER 12 O    polymer 1 1 77  ? ? ? 
PRD_002277 C44 C44 C 0 1 N N N 73.060 -57.369 -2.619  ? ? ? SER 12 CB   polymer 1 1 78  ? ? ? 
PRD_002277 O17 O17 O 0 1 N N N 74.130 -58.140 -2.842  ? ? ? SER 12 OG   polymer 1 1 79  ? ? ? 
PRD_002277 N17 N17 N 0 1 N N N 70.296 -57.264 -4.801  ? ? ? ALA 13 N    polymer 1 1 80  ? ? ? 
PRD_002277 C45 C45 C 0 1 N N S 68.953 -56.708 -4.982  ? ? ? ALA 13 CA   polymer 1 1 81  ? ? ? 
PRD_002277 C46 C46 C 0 1 N N N 68.170 -57.693 -5.842  ? ? ? ALA 13 C    polymer 1 1 82  ? ? ? 
PRD_002277 O18 O18 O 0 1 N N N 68.714 -58.732 -6.209  ? ? ? ALA 13 O    polymer 1 1 83  ? ? ? 
PRD_002277 C47 C47 C 0 1 N N N 68.993 -55.324 -5.613  ? ? ? ALA 13 CB   polymer 1 1 84  ? ? ? 
PRD_002277 N18 N18 N 0 1 N N N 66.894 -57.350 -6.110  ? ? ? SER 14 N    polymer 1 1 85  ? ? ? 
PRD_002277 C48 C48 C 0 1 N N S 65.951 -58.235 -6.834  ? ? ? SER 14 CA   polymer 1 1 86  ? ? ? 
PRD_002277 C49 C49 C 0 1 N N N 66.063 -58.264 -8.368  ? ? ? SER 14 C    polymer 1 1 87  ? ? ? 
PRD_002277 O19 O19 O 0 1 N N N 67.039 -57.834 -8.976  ? ? ? SER 14 O    polymer 1 1 88  ? ? ? 
PRD_002277 C50 C50 C 0 1 N N N 64.510 -57.860 -6.449  ? ? ? SER 14 CB   polymer 1 1 89  ? ? ? 
PRD_002277 O20 O20 O 0 1 N N N 64.513 -56.571 -5.829  ? ? ? SER 14 OG   polymer 1 1 90  ? ? ? 
PRD_002277 N19 N19 N 0 1 N N N 64.998 -58.844 -8.951  ? ? ? ALA 15 N    polymer 1 1 91  ? ? ? 
PRD_002277 C51 C51 C 0 1 N N S 64.856 -59.057 -10.404 ? ? ? ALA 15 CA   polymer 1 1 92  ? ? ? 
PRD_002277 C52 C52 C 0 1 N N N 64.640 -57.745 -11.146 ? ? ? ALA 15 C    polymer 1 1 93  ? ? ? 
PRD_002277 O21 O21 O 0 1 N N N 63.977 -56.827 -10.663 ? ? ? ALA 15 O    polymer 1 1 94  ? ? ? 
PRD_002277 C53 C53 C 0 1 N N N 63.673 -59.981 -10.704 ? ? ? ALA 15 CB   polymer 1 1 95  ? ? ? 
PRD_002277 N20 N20 N 0 1 N N N 65.233 -57.749 -12.346 ? ? ? ASN 16 N    polymer 1 1 96  ? ? ? 
PRD_002277 C54 C54 C 0 1 N N S 65.245 -56.660 -13.331 ? ? ? ASN 16 CA   polymer 1 1 97  ? ? ? 
PRD_002277 C55 C55 C 0 1 N N N 65.964 -57.255 -14.549 ? ? ? ASN 16 C    polymer 1 1 98  ? ? ? 
PRD_002277 C56 C56 C 0 1 N N N 66.033 -55.470 -12.776 ? ? ? ASN 16 CB   polymer 1 1 99  ? ? ? 
PRD_002277 C57 C57 C 0 1 N N N 65.146 -54.219 -12.773 ? ? ? ASN 16 CG   polymer 1 1 100 ? ? ? 
PRD_002277 O22 O22 O 0 1 N N N 64.288 -54.053 -13.642 ? ? ? ASN 16 OD1  polymer 1 1 101 ? ? ? 
PRD_002277 N21 N21 N 0 1 N N N 65.383 -53.360 -11.776 ? ? ? ASN 16 ND2  polymer 1 1 102 ? ? ? 
PRD_002277 N22 N22 N 0 1 N N N 66.488 -58.486 -14.550 ? ? ? BB9 17 N    polymer 1 1 103 ? ? ? 
PRD_002277 C58 C58 C 0 1 N N N 67.069 -58.838 -15.714 ? ? ? BB9 17 CA   polymer 1 1 104 ? ? ? 
PRD_002277 C59 C59 C 0 1 N N N 67.645 -60.037 -15.860 ? ? ? BB9 17 C    polymer 1 1 105 ? ? ? 
PRD_002277 O23 O23 O 0 1 N N N 68.850 -60.177 -15.623 ? ? ? BB9 17 O    polymer 1 1 106 ? ? ? 
PRD_002277 C60 C60 C 0 1 N N N 67.042 -57.896 -16.670 ? ? ? BB9 17 CB   polymer 1 1 107 ? ? ? 
PRD_002277 S3  S3  S 0 1 N N N 66.222 -56.557 -16.011 ? ? ? BB9 17 SG   polymer 1 1 108 ? ? ? 
PRD_002277 C61 C61 C 0 1 N N N 64.588 -60.777 -15.215 ? ? ? 9VD 18 CDF  polymer 1 1 109 ? ? ? 
PRD_002277 O24 O24 O 0 1 N N N 63.599 -60.042 -15.146 ? ? ? 9VD 18 ODK  polymer 1 1 110 ? ? ? 
PRD_002277 C62 C62 C 0 1 N N S 65.395 -60.925 -16.518 ? ? ? 9VD 18 CDE  polymer 1 1 111 ? ? ? 
PRD_002277 C63 C63 C 0 1 N N S 64.905 -62.166 -17.288 ? ? ? 9VD 18 CDR  polymer 1 1 112 ? ? ? 
PRD_002277 C64 C64 C 0 1 N N N 65.872 -63.339 -17.074 ? ? ? 9VD 18 CDS  polymer 1 1 113 ? ? ? 
PRD_002277 O25 O25 O 0 1 N N N 64.783 -61.871 -18.691 ? ? ? 9VD 18 ODT  polymer 1 1 114 ? ? ? 
PRD_002277 N23 N23 N 0 1 N N N 66.837 -61.058 -16.230 ? ? ? 9VD 18 NDD  polymer 1 1 115 ? ? ? 
PRD_002277 H1  H1  H 0 1 N N N 76.675 -51.414 -1.167  ? ? ? 9VA 1  H76  polymer 1 1 116 ? ? ? 
PRD_002277 H2  H2  H 0 1 N N N 78.236 -50.697 -2.963  ? ? ? 9VA 1  H77  polymer 1 1 117 ? ? ? 
PRD_002277 H3  H3  H 0 1 N N N 76.970 -51.829 -3.548  ? ? ? 9VA 1  H78  polymer 1 1 118 ? ? ? 
PRD_002277 H4  H4  H 0 1 N N N 77.237 -49.987 -4.930  ? ? ? 9VA 1  H79  polymer 1 1 119 ? ? ? 
PRD_002277 H5  H5  H 0 1 N N N 76.084 -47.498 -0.740  ? ? ? 9VA 1  H80  polymer 1 1 120 ? ? ? 
PRD_002277 H6  H6  H 0 1 N N N 73.765 -48.330 -0.591  ? ? ? 9VA 1  H81  polymer 1 1 121 ? ? ? 
PRD_002277 H7  H7  H 0 1 N N N 72.905 -47.524 -2.793  ? ? ? 9VA 1  H82  polymer 1 1 122 ? ? ? 
PRD_002277 H8  H8  H 0 1 N N N 74.022 -46.392 -1.957  ? ? ? 9VA 1  H83  polymer 1 1 123 ? ? ? 
PRD_002277 H9  H9  H 0 1 N N N 75.893 -47.428 -3.429  ? ? ? 9VA 1  H84  polymer 1 1 124 ? ? ? 
PRD_002277 H10 H10 H 0 1 N N N 74.562 -48.137 -4.405  ? ? ? 9VA 1  H85  polymer 1 1 125 ? ? ? 
PRD_002277 H11 H11 H 0 1 N N N 75.628 -44.442 -5.241  ? ? ? 9VA 1  H86  polymer 1 1 126 ? ? ? 
PRD_002277 H12 H12 H 0 1 N N N 76.605 -45.763 -4.696  ? ? ? 9VA 1  H87  polymer 1 1 127 ? ? ? 
PRD_002277 H13 H13 H 0 1 N N N 72.116 -49.188 -2.202  ? ? ? SER 2  H    polymer 1 1 128 ? ? ? 
PRD_002277 H14 H14 H 0 1 N N N 72.617 -52.029 -2.282  ? ? ? SER 2  HA   polymer 1 1 129 ? ? ? 
PRD_002277 H15 H15 H 0 1 N N N 70.380 -51.070 -1.959  ? ? ? SER 2  HB2  polymer 1 1 130 ? ? ? 
PRD_002277 H16 H16 H 0 1 N N N 70.481 -50.223 -3.540  ? ? ? SER 2  HB3  polymer 1 1 131 ? ? ? 
PRD_002277 H17 H17 H 0 1 N N N 69.319 -52.228 -3.667  ? ? ? SER 2  HG   polymer 1 1 132 ? ? ? 
PRD_002277 H18 H18 H 0 1 N N N 74.910 -52.669 -5.905  ? ? ? PRO 3  HA   polymer 1 1 133 ? ? ? 
PRD_002277 H19 H19 H 0 1 N N N 73.400 -55.302 -5.609  ? ? ? PRO 3  HB2  polymer 1 1 134 ? ? ? 
PRD_002277 H20 H20 H 0 1 N N N 75.137 -55.021 -5.971  ? ? ? PRO 3  HB3  polymer 1 1 135 ? ? ? 
PRD_002277 H21 H21 H 0 1 N N N 74.589 -55.452 -3.448  ? ? ? PRO 3  HG2  polymer 1 1 136 ? ? ? 
PRD_002277 H22 H22 H 0 1 N N N 75.467 -53.921 -3.778  ? ? ? PRO 3  HG3  polymer 1 1 137 ? ? ? 
PRD_002277 H23 H23 H 0 1 N N N 73.433 -53.257 -2.559  ? ? ? PRO 3  HD2  polymer 1 1 138 ? ? ? 
PRD_002277 H24 H24 H 0 1 N N N 72.412 -54.320 -3.586  ? ? ? PRO 3  HD3  polymer 1 1 139 ? ? ? 
PRD_002277 H25 H25 H 0 1 N N N 71.861 -53.233 -8.407  ? ? ? GLY 4  H    polymer 1 1 140 ? ? ? 
PRD_002277 H26 H26 H 0 1 N N N 70.138 -53.410 -6.711  ? ? ? GLY 4  HA2  polymer 1 1 141 ? ? ? 
PRD_002277 H27 H27 H 0 1 N N N 71.191 -52.436 -5.628  ? ? ? GLY 4  HA3  polymer 1 1 142 ? ? ? 
PRD_002277 H28 H28 H 0 1 N N N 72.076 -50.478 -6.525  ? ? ? ASN 5  H    polymer 1 1 143 ? ? ? 
PRD_002277 H29 H29 H 0 1 N N N 70.090 -48.909 -8.121  ? ? ? ASN 5  HA   polymer 1 1 144 ? ? ? 
PRD_002277 H30 H30 H 0 1 N N N 72.556 -48.368 -6.381  ? ? ? ASN 5  HB2  polymer 1 1 145 ? ? ? 
PRD_002277 H31 H31 H 0 1 N N N 71.584 -47.089 -7.186  ? ? ? ASN 5  HB3  polymer 1 1 146 ? ? ? 
PRD_002277 H32 H32 H 0 0 N N N 68.884 -48.842 -4.848  ? ? ? ASN 5  HD21 polymer 1 1 147 ? ? ? 
PRD_002277 H33 H33 H 0 0 N N N 69.388 -49.407 -6.406  ? ? ? ASN 5  HD22 polymer 1 1 148 ? ? ? 
PRD_002277 H34 H34 H 0 1 N N N 73.811 -49.501 -8.204  ? ? ? BB9 6  H    polymer 1 1 149 ? ? ? 
PRD_002277 H35 H35 H 0 1 N N N 73.686 -49.061 -12.052 ? ? ? BB9 6  HB   polymer 1 1 150 ? ? ? 
PRD_002277 H36 H36 H 0 1 N N N 75.489 -48.669 -7.982  ? ? ? ALA 7  H    polymer 1 1 151 ? ? ? 
PRD_002277 H37 H37 H 0 1 N N N 77.909 -47.793 -9.473  ? ? ? ALA 7  HA   polymer 1 1 152 ? ? ? 
PRD_002277 H38 H38 H 0 1 N N N 78.815 -47.419 -7.200  ? ? ? ALA 7  HB1  polymer 1 1 153 ? ? ? 
PRD_002277 H39 H39 H 0 1 N N N 77.233 -46.595 -7.409  ? ? ? ALA 7  HB2  polymer 1 1 154 ? ? ? 
PRD_002277 H40 H40 H 0 1 N N N 77.329 -48.133 -6.487  ? ? ? ALA 7  HB3  polymer 1 1 155 ? ? ? 
PRD_002277 H41 H41 H 0 1 N N N 76.570 -50.555 -7.683  ? ? ? SER 8  H    polymer 1 1 156 ? ? ? 
PRD_002277 H42 H42 H 0 1 N N N 79.141 -52.048 -8.170  ? ? ? SER 8  HA   polymer 1 1 157 ? ? ? 
PRD_002277 H43 H43 H 0 1 N N N 77.140 -52.104 -5.910  ? ? ? SER 8  HB2  polymer 1 1 158 ? ? ? 
PRD_002277 H44 H44 H 0 1 N N N 77.950 -53.636 -6.380  ? ? ? SER 8  HB3  polymer 1 1 159 ? ? ? 
PRD_002277 H45 H45 H 0 1 N N N 79.175 -52.415 -4.817  ? ? ? SER 8  HG   polymer 1 1 160 ? ? ? 
PRD_002277 H46 H46 H 0 1 N N N 76.684 -54.377 -7.506  ? ? ? BB9 9  H    polymer 1 1 161 ? ? ? 
PRD_002277 H47 H47 H 0 1 N N N 75.438 -54.635 -11.170 ? ? ? BB9 9  HB   polymer 1 1 162 ? ? ? 
PRD_002277 H48 H48 H 0 1 N N N 76.930 -56.200 -7.276  ? ? ? SER 10 H    polymer 1 1 163 ? ? ? 
PRD_002277 H49 H49 H 0 1 N N N 75.698 -58.726 -8.339  ? ? ? SER 10 HA   polymer 1 1 164 ? ? ? 
PRD_002277 H50 H50 H 0 1 N N N 78.245 -58.495 -8.708  ? ? ? SER 10 HB2  polymer 1 1 165 ? ? ? 
PRD_002277 H51 H51 H 0 1 N N N 78.399 -58.544 -6.919  ? ? ? SER 10 HB3  polymer 1 1 166 ? ? ? 
PRD_002277 H52 H52 H 0 1 N N N 78.613 -60.621 -7.895  ? ? ? SER 10 HG   polymer 1 1 167 ? ? ? 
PRD_002277 H53 H53 H 0 1 N N N 75.228 -60.262 -6.634  ? ? ? ASN 11 H    polymer 1 1 168 ? ? ? 
PRD_002277 H54 H54 H 0 1 N N N 74.265 -60.858 -4.620  ? ? ? ASN 11 HA   polymer 1 1 169 ? ? ? 
PRD_002277 H55 H55 H 0 1 N N N 76.603 -59.201 -3.577  ? ? ? ASN 11 HB2  polymer 1 1 170 ? ? ? 
PRD_002277 H56 H56 H 0 1 N N N 75.525 -60.198 -2.542  ? ? ? ASN 11 HB3  polymer 1 1 171 ? ? ? 
PRD_002277 H57 H57 H 0 0 N N N 78.532 -61.845 -4.715  ? ? ? ASN 11 HD21 polymer 1 1 172 ? ? ? 
PRD_002277 H58 H58 H 0 0 N N N 78.260 -60.143 -4.549  ? ? ? ASN 11 HD22 polymer 1 1 173 ? ? ? 
PRD_002277 H59 H59 H 0 1 N N N 72.046 -59.357 -4.417  ? ? ? SER 12 H    polymer 1 1 174 ? ? ? 
PRD_002277 H60 H60 H 0 1 N N N 72.630 -56.833 -4.215  ? ? ? SER 12 HA   polymer 1 1 175 ? ? ? 
PRD_002277 H61 H61 H 0 1 N N N 73.349 -56.308 -2.639  ? ? ? SER 12 HB2  polymer 1 1 176 ? ? ? 
PRD_002277 H62 H62 H 0 1 N N N 72.618 -57.611 -1.641  ? ? ? SER 12 HB3  polymer 1 1 177 ? ? ? 
PRD_002277 H63 H63 H 0 1 N N N 70.699 -57.825 -5.524  ? ? ? ALA 13 H    polymer 1 1 178 ? ? ? 
PRD_002277 H64 H64 H 0 1 N N N 68.458 -56.631 -4.003  ? ? ? ALA 13 HA   polymer 1 1 179 ? ? ? 
PRD_002277 H65 H65 H 0 1 N N N 67.967 -54.944 -5.731  ? ? ? ALA 13 HB1  polymer 1 1 180 ? ? ? 
PRD_002277 H66 H66 H 0 1 N N N 69.564 -54.642 -4.966  ? ? ? ALA 13 HB2  polymer 1 1 181 ? ? ? 
PRD_002277 H67 H67 H 0 1 N N N 69.477 -55.385 -6.599  ? ? ? ALA 13 HB3  polymer 1 1 182 ? ? ? 
PRD_002277 H68 H68 H 0 1 N N N 66.568 -56.455 -5.806  ? ? ? SER 14 H    polymer 1 1 183 ? ? ? 
PRD_002277 H69 H69 H 0 1 N N N 66.121 -59.263 -6.480  ? ? ? SER 14 HA   polymer 1 1 184 ? ? ? 
PRD_002277 H70 H70 H 0 1 N N N 63.882 -57.833 -7.352  ? ? ? SER 14 HB2  polymer 1 1 185 ? ? ? 
PRD_002277 H71 H71 H 0 1 N N N 64.110 -58.606 -5.746  ? ? ? SER 14 HB3  polymer 1 1 186 ? ? ? 
PRD_002277 H72 H72 H 0 1 N N N 63.625 -56.333 -5.588  ? ? ? SER 14 HG   polymer 1 1 187 ? ? ? 
PRD_002277 H73 H73 H 0 1 N N N 64.253 -59.151 -8.360  ? ? ? ALA 15 H    polymer 1 1 188 ? ? ? 
PRD_002277 H74 H74 H 0 1 N N N 65.772 -59.529 -10.790 ? ? ? ALA 15 HA   polymer 1 1 189 ? ? ? 
PRD_002277 H75 H75 H 0 1 N N N 63.586 -60.125 -11.791 ? ? ? ALA 15 HB1  polymer 1 1 190 ? ? ? 
PRD_002277 H76 H76 H 0 1 N N N 63.835 -60.954 -10.217 ? ? ? ALA 15 HB2  polymer 1 1 191 ? ? ? 
PRD_002277 H77 H77 H 0 1 N N N 62.747 -59.528 -10.319 ? ? ? ALA 15 HB3  polymer 1 1 192 ? ? ? 
PRD_002277 H78 H78 H 0 1 N N N 65.721 -58.584 -12.599 ? ? ? ASN 16 H    polymer 1 1 193 ? ? ? 
PRD_002277 H79 H79 H 0 1 N N N 64.224 -56.352 -13.601 ? ? ? ASN 16 HA   polymer 1 1 194 ? ? ? 
PRD_002277 H80 H80 H 0 1 N N N 66.355 -55.692 -11.748 ? ? ? ASN 16 HB2  polymer 1 1 195 ? ? ? 
PRD_002277 H81 H81 H 0 1 N N N 66.916 -55.290 -13.406 ? ? ? ASN 16 HB3  polymer 1 1 196 ? ? ? 
PRD_002277 H82 H82 H 0 0 N N N 64.847 -52.519 -11.702 ? ? ? ASN 16 HD21 polymer 1 1 197 ? ? ? 
PRD_002277 H83 H83 H 0 0 N N N 66.096 -53.558 -11.104 ? ? ? ASN 16 HD22 polymer 1 1 198 ? ? ? 
PRD_002277 H84 H84 H 0 1 N N N 65.756 -59.139 -14.355 ? ? ? BB9 17 H    polymer 1 1 199 ? ? ? 
PRD_002277 H85 H85 H 0 1 N N N 67.459 -57.972 -17.663 ? ? ? BB9 17 HB   polymer 1 1 200 ? ? ? 
PRD_002277 H86 H86 H 0 1 N N N 64.895 -61.330 -14.340 ? ? ? 9VD 18 H1   polymer 1 1 201 ? ? ? 
PRD_002277 H87 H87 H 0 1 N N N 65.225 -60.034 -17.141 ? ? ? 9VD 18 H2   polymer 1 1 202 ? ? ? 
PRD_002277 H88 H88 H 0 1 N N N 63.922 -62.453 -16.886 ? ? ? 9VD 18 H3   polymer 1 1 203 ? ? ? 
PRD_002277 H89 H89 H 0 1 N N N 65.511 -64.218 -17.628 ? ? ? 9VD 18 H4   polymer 1 1 204 ? ? ? 
PRD_002277 H90 H90 H 0 1 N N N 66.872 -63.061 -17.438 ? ? ? 9VD 18 H5   polymer 1 1 205 ? ? ? 
PRD_002277 H91 H91 H 0 1 N N N 65.926 -63.579 -16.002 ? ? ? 9VD 18 H6   polymer 1 1 206 ? ? ? 
PRD_002277 H92 H92 H 0 1 N N N 64.480 -62.644 -19.153 ? ? ? 9VD 18 H7   polymer 1 1 207 ? ? ? 
PRD_002277 H93 H93 H 0 1 N N N 67.246 -61.967 -16.314 ? ? ? 9VD 18 H8   polymer 1 1 208 ? ? ? 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
PRD_002277 C1  N1  DOUB N N 1   
PRD_002277 C1  C5  SING N N 2   
PRD_002277 N1  C2  SING N N 3   
PRD_002277 C2  C3  SING N N 4   
PRD_002277 C2  C4  SING N N 5   
PRD_002277 C3  O1  SING N N 6   
PRD_002277 C4  N2  SING N N 7   
PRD_002277 C4  O2  DOUB N N 8   
PRD_002277 N2  C5  SING N N 9   
PRD_002277 C5  C6  SING N N 10  
PRD_002277 C6  C7  SING N N 11  
PRD_002277 C7  C8  SING N N 12  
PRD_002277 C8  O3  DOUB N N 13  
PRD_002277 C8  N3  SING N N 14  
PRD_002277 C2  H1  SING N N 15  
PRD_002277 C3  H2  SING N N 16  
PRD_002277 C3  H3  SING N N 17  
PRD_002277 O1  H4  SING N N 18  
PRD_002277 N2  H5  SING N N 19  
PRD_002277 C5  H6  SING N N 20  
PRD_002277 C6  H7  SING N N 21  
PRD_002277 C6  H8  SING N N 22  
PRD_002277 C7  H9  SING N N 23  
PRD_002277 C7  H10 SING N N 24  
PRD_002277 N3  H11 SING N N 25  
PRD_002277 N3  H12 SING N N 26  
PRD_002277 N4  C9  SING N N 27  
PRD_002277 N4  H13 SING N N 28  
PRD_002277 C9  C10 SING N N 29  
PRD_002277 C9  C11 SING N N 30  
PRD_002277 C9  H14 SING N N 31  
PRD_002277 C10 O4  DOUB N N 32  
PRD_002277 C11 O5  SING N N 33  
PRD_002277 C11 H15 SING N N 34  
PRD_002277 C11 H16 SING N N 35  
PRD_002277 O5  H17 SING N N 36  
PRD_002277 N5  C12 SING N N 37  
PRD_002277 N5  C16 SING N N 38  
PRD_002277 C12 C13 SING N N 39  
PRD_002277 C12 C14 SING N N 40  
PRD_002277 C12 H18 SING N N 41  
PRD_002277 C13 O6  DOUB N N 42  
PRD_002277 C14 C15 SING N N 43  
PRD_002277 C14 H19 SING N N 44  
PRD_002277 C14 H20 SING N N 45  
PRD_002277 C15 C16 SING N N 46  
PRD_002277 C15 H21 SING N N 47  
PRD_002277 C15 H22 SING N N 48  
PRD_002277 C16 H23 SING N N 49  
PRD_002277 C16 H24 SING N N 50  
PRD_002277 N6  C17 SING N N 51  
PRD_002277 N6  H25 SING N N 52  
PRD_002277 C17 C18 SING N N 53  
PRD_002277 C17 H26 SING N N 54  
PRD_002277 C17 H27 SING N N 55  
PRD_002277 C18 O7  DOUB N N 56  
PRD_002277 N7  C19 SING N N 57  
PRD_002277 N7  H28 SING N N 58  
PRD_002277 C19 C20 SING N N 59  
PRD_002277 C19 C21 SING N N 60  
PRD_002277 C19 H29 SING N N 61  
PRD_002277 C21 C22 SING N N 62  
PRD_002277 C21 H30 SING N N 63  
PRD_002277 C21 H31 SING N N 64  
PRD_002277 C22 O8  DOUB N N 65  
PRD_002277 C22 N8  SING N N 66  
PRD_002277 N8  H32 SING N N 67  
PRD_002277 N8  H33 SING N N 68  
PRD_002277 N9  C23 SING N N 69  
PRD_002277 C23 C24 SING N N 70  
PRD_002277 C23 C25 DOUB N N 71  
PRD_002277 C24 O9  DOUB N N 72  
PRD_002277 C25 S1  SING N N 73  
PRD_002277 N9  H34 SING N N 74  
PRD_002277 C25 H35 SING N N 75  
PRD_002277 N10 C26 SING N N 76  
PRD_002277 N10 H36 SING N N 77  
PRD_002277 C26 C27 SING N N 78  
PRD_002277 C26 C28 SING N N 79  
PRD_002277 C26 H37 SING N N 80  
PRD_002277 C27 O10 DOUB N N 81  
PRD_002277 C28 H38 SING N N 82  
PRD_002277 C28 H39 SING N N 83  
PRD_002277 C28 H40 SING N N 84  
PRD_002277 N11 C29 SING N N 85  
PRD_002277 N11 H41 SING N N 86  
PRD_002277 C29 C30 SING N N 87  
PRD_002277 C29 C31 SING N N 88  
PRD_002277 C29 H42 SING N N 89  
PRD_002277 C31 O11 SING N N 90  
PRD_002277 C31 H43 SING N N 91  
PRD_002277 C31 H44 SING N N 92  
PRD_002277 O11 H45 SING N N 93  
PRD_002277 N12 C32 SING N N 94  
PRD_002277 C32 C33 SING N N 95  
PRD_002277 C32 C34 DOUB N N 96  
PRD_002277 C33 O12 DOUB N N 97  
PRD_002277 C34 S2  SING N N 98  
PRD_002277 N12 H46 SING N N 99  
PRD_002277 C34 H47 SING N N 100 
PRD_002277 N13 C35 SING N N 101 
PRD_002277 N13 H48 SING N N 102 
PRD_002277 C35 C36 SING N N 103 
PRD_002277 C35 C37 SING N N 104 
PRD_002277 C35 H49 SING N N 105 
PRD_002277 C36 O13 DOUB N N 106 
PRD_002277 C37 O14 SING N N 107 
PRD_002277 C37 H50 SING N N 108 
PRD_002277 C37 H51 SING N N 109 
PRD_002277 O14 H52 SING N N 110 
PRD_002277 N14 C38 SING N N 111 
PRD_002277 N14 H53 SING N N 112 
PRD_002277 C38 C39 SING N N 113 
PRD_002277 C38 C40 SING N N 114 
PRD_002277 C38 H54 SING N N 115 
PRD_002277 C40 C41 SING N N 116 
PRD_002277 C40 H55 SING N N 117 
PRD_002277 C40 H56 SING N N 118 
PRD_002277 C41 O15 DOUB N N 119 
PRD_002277 C41 N15 SING N N 120 
PRD_002277 N15 H57 SING N N 121 
PRD_002277 N15 H58 SING N N 122 
PRD_002277 N16 C42 SING N N 123 
PRD_002277 N16 H59 SING N N 124 
PRD_002277 C42 C43 SING N N 125 
PRD_002277 C42 C44 SING N N 126 
PRD_002277 C42 H60 SING N N 127 
PRD_002277 C43 O16 DOUB N N 128 
PRD_002277 C44 O17 SING N N 129 
PRD_002277 C44 H61 SING N N 130 
PRD_002277 C44 H62 SING N N 131 
PRD_002277 N17 C45 SING N N 132 
PRD_002277 N17 H63 SING N N 133 
PRD_002277 C45 C46 SING N N 134 
PRD_002277 C45 C47 SING N N 135 
PRD_002277 C45 H64 SING N N 136 
PRD_002277 C46 O18 DOUB N N 137 
PRD_002277 C47 H65 SING N N 138 
PRD_002277 C47 H66 SING N N 139 
PRD_002277 C47 H67 SING N N 140 
PRD_002277 N18 C48 SING N N 141 
PRD_002277 N18 H68 SING N N 142 
PRD_002277 C48 C49 SING N N 143 
PRD_002277 C48 C50 SING N N 144 
PRD_002277 C48 H69 SING N N 145 
PRD_002277 C49 O19 DOUB N N 146 
PRD_002277 C50 O20 SING N N 147 
PRD_002277 C50 H70 SING N N 148 
PRD_002277 C50 H71 SING N N 149 
PRD_002277 O20 H72 SING N N 150 
PRD_002277 N19 C51 SING N N 151 
PRD_002277 N19 H73 SING N N 152 
PRD_002277 C51 C52 SING N N 153 
PRD_002277 C51 C53 SING N N 154 
PRD_002277 C51 H74 SING N N 155 
PRD_002277 C52 O21 DOUB N N 156 
PRD_002277 C53 H75 SING N N 157 
PRD_002277 C53 H76 SING N N 158 
PRD_002277 C53 H77 SING N N 159 
PRD_002277 N20 C54 SING N N 160 
PRD_002277 N20 H78 SING N N 161 
PRD_002277 C54 C55 SING N N 162 
PRD_002277 C54 C56 SING N N 163 
PRD_002277 C54 H79 SING N N 164 
PRD_002277 C56 C57 SING N N 165 
PRD_002277 C56 H80 SING N N 166 
PRD_002277 C56 H81 SING N N 167 
PRD_002277 C57 O22 DOUB N N 168 
PRD_002277 C57 N21 SING N N 169 
PRD_002277 N21 H82 SING N N 170 
PRD_002277 N21 H83 SING N N 171 
PRD_002277 N22 C58 SING N N 172 
PRD_002277 C58 C59 SING N N 173 
PRD_002277 C58 C60 DOUB N N 174 
PRD_002277 C59 O23 DOUB N N 175 
PRD_002277 C60 S3  SING N N 176 
PRD_002277 N22 H84 SING N N 177 
PRD_002277 C60 H85 SING N N 178 
PRD_002277 C61 O24 DOUB N N 179 
PRD_002277 C61 C62 SING N N 180 
PRD_002277 C62 C63 SING N N 181 
PRD_002277 C62 N23 SING N N 182 
PRD_002277 C63 O25 SING N N 183 
PRD_002277 C63 C64 SING N N 184 
PRD_002277 C61 H86 SING N N 185 
PRD_002277 C62 H87 SING N N 186 
PRD_002277 C63 H88 SING N N 187 
PRD_002277 C64 H89 SING N N 188 
PRD_002277 C64 H90 SING N N 189 
PRD_002277 C64 H91 SING N N 190 
PRD_002277 O25 H92 SING N N 191 
PRD_002277 N23 H93 SING N N 192 
PRD_002277 C1  N4  SING N N 193 
PRD_002277 C10 N5  SING N N 194 
PRD_002277 C13 N6  SING N N 195 
PRD_002277 C18 N7  SING N N 196 
PRD_002277 C20 S1  SING N N 197 
PRD_002277 C20 N9  SING N N 198 
PRD_002277 C24 N10 SING N N 199 
PRD_002277 C27 N11 SING N N 200 
PRD_002277 C30 N12 SING N N 201 
PRD_002277 C30 S2  SING N N 202 
PRD_002277 C33 N13 SING N N 203 
PRD_002277 C36 N14 SING N N 204 
PRD_002277 C39 O17 SING N N 205 
PRD_002277 C39 N16 SING N N 206 
PRD_002277 C43 N17 SING N N 207 
PRD_002277 C46 N18 SING N N 208 
PRD_002277 C49 N19 SING N N 209 
PRD_002277 C52 N20 SING N N 210 
PRD_002277 C55 N22 SING N N 211 
PRD_002277 C55 S3  SING N N 212 
PRD_002277 C59 N23 SING N N 213 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
PRD_002277 SMILES           ACDLabs              12.01 "C1(=NC(CO)C(NC1CCC(=O)N)=O)NC(C(=O)N6C(C(=O)NCC(=O)NC(C2SC=C(N2)C(=O)NC(C(=O)NC(C5NC(C(=O)NC(C(=O)NC(C3OCC(N3)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C4NC(C(=O)NC(C=O)C(O)C)=CS4)CC(=O)N)C)CO)C)CC(=O)N)CO)=CS5)CO)C)CC(=O)N)CCC6)CO"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                 
PRD_002277 InChI            InChI                1.06  "InChI=1S/C64H97N23O25S3/c1-24(49(100)78-31(12-46(68)98)62-85-40(22-114-62)57(108)79-32(14-88)27(4)94)70-52(103)34(16-90)80-50(101)25(2)71-55(106)38-20-112-60(83-38)29(10-44(66)96)77-54(105)35(17-91)81-58(109)41-23-115-63(86-41)36(18-92)82-51(102)26(3)72-56(107)39-21-113-61(84-39)30(11-45(67)97)73-47(99)13-69-59(110)42-6-5-9-87(42)64(111)37(19-93)75-48-28(7-8-43(65)95)76-53(104)33(15-89)74-48/h14,21-38,42,60-63,83-86,89-94H,5-13,15-20H2,1-4H3,(H2,65,95)(H2,66,96)(H2,67,97)(H2,68,98)(H,69,110)(H,70,103)(H,71,106)(H,72,107)(H,73,99)(H,74,75)(H,76,104)(H,77,105)(H,78,100)(H,79,108)(H,80,101)(H,81,109)(H,82,102)/t24-,25-,26-,27-,28-,29-,30-,31-,32+,33-,34-,35-,36-,37-,38+,42-,60?,61?,62?,63?/m0/s1" 
PRD_002277 InChIKey         InChI                1.06  CVYKRFQEFKBXPZ-YYWOOZEGSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                     
PRD_002277 SMILES_CANONICAL CACTVS               3.385 "C[C@H](O)[C@H](NC(=O)C1=CS[C](N1)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]2CO[C](N2)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)C3=CS[C](N3)[C@H](CO)NC(=O)[C@H](C)NC(=O)C4=CS[C](N4)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@H](CO)NC6=N[C@@H](CO)C(=O)N[C@H]6CCC(N)=O)C=O"                                                                                                                                                                                                                                                                                                                                                                                                                           
PRD_002277 SMILES           CACTVS               3.385 "C[CH](O)[CH](NC(=O)C1=CS[C](N1)[CH](CC(N)=O)NC(=O)[CH](C)NC(=O)[CH](CO)NC(=O)[CH](C)NC(=O)[CH]2CO[C](N2)[CH](CC(N)=O)NC(=O)[CH](CO)NC(=O)C3=CS[C](N3)[CH](CO)NC(=O)[CH](C)NC(=O)C4=CS[C](N4)[CH](CC(N)=O)NC(=O)CNC(=O)[CH]5CCCN5C(=O)[CH](CO)NC6=N[CH](CO)C(=O)N[CH]6CCC(N)=O)C=O"                                                                                                                                                                                                                                                                                                                                                                                                                                             
PRD_002277 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]([C@@H](C=O)NC(=O)C1=CS[C](N1)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)C2CO[C](N2)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)C3=CS[C](N3)[C@H](CO)NC(=O)[C@H](C)NC(=O)C4=CS[C](N4)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@H](CO)NC6=N[C@H](C(=O)N[C@H]6CCC(=O)N)CO)O"                                                                                                                                                                                                                                                                                                                                                                                                                              
PRD_002277 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(C=O)NC(=O)C1=CS[C](N1)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)NC(=O)C2CO[C](N2)C(CC(=O)N)NC(=O)C(CO)NC(=O)C3=CS[C](N3)C(CO)NC(=O)C(C)NC(=O)C4=CS[C](N4)C(CC(=O)N)NC(=O)CNC(=O)C5CCCN5C(=O)C(CO)NC6=NC(C(=O)NC6CCC(=O)N)CO)O"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                             
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
PRD_002277 "SYSTEMATIC NAME" ACDLabs              12.01 "N-{(2S,4R)-2-[(1R)-3-amino-1-({N-[(2R)-2-{(1R)-1-[(N-{(2S)-2-[(1S)-3-amino-1-({N-[(3S,6R)-3-(3-amino-3-oxopropyl)-6-(hydroxymethyl)-5-oxo-3,4,5,6-tetrahydropyrazin-2-yl]-L-seryl-L-prolylglycyl}amino)-3-oxopropyl]-2,3-dihydro-1,3-thiazole-4-carbonyl}-L-alanyl)amino]-2-hydroxyethyl}-2,3-dihydro-1,3-thiazole-4-carbonyl]-L-seryl}amino)-3-oxopropyl]-1,3-oxazolidine-4-carbonyl}-L-alanyl-L-seryl-N-{(1S)-3-amino-1-[(2S)-4-{[(2S,3S)-3-hydroxy-1-oxobutan-2-yl]carbamoyl}-2,3-dihydro-1,3-thiazol-2-yl]-3-oxopropyl}-L-alaninamide"                                                                                                                                                                                                                                                                                                              
PRD_002277 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(1~{S})-3-azanyl-1-[[(2~{S})-2-[[2-[(1~{S})-1-[[(2~{S})-2-[[2-[(1~{S})-3-azanyl-1-[2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S},5~{S})-2-(3-azanyl-3-oxidanylidene-propyl)-5-(hydroxymethyl)-6-oxidanylidene-2,5-dihydro-1~{H}-pyrazin-3-yl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-oxidanylidene-propyl]-3~{H}-1,3-thiazol-4-yl]carbonylamino]propanoyl]amino]-2-oxidanyl-ethyl]-3~{H}-1,3-thiazol-4-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-3-oxidanylidene-propyl]-~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[(1~{S})-3-azanyl-3-oxidanylidene-1-[4-[[(2~{S},3~{S})-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]-3~{H}-1,3-thiazol-2-yl]propyl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-4,5-dihydro-3~{H}-1,3-oxazole-4-carboxamide" 
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