data_PRDCC_001070
# 
_chem_comp.id                                    PRD_001070 
_chem_comp.name                                  "bacitracin A2" 
_chem_comp.formula                               "C66 H106 N17 O16 S" 
_chem_comp.formula_weight                        1425.717 
_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_001070 N1   N1   N 0 1 N N N -2.019 11.437 13.741 ? ? ? ILE 1  N    polymer 1 1 1   ? ? ? 
PRD_001070 C1   C1   C 0 1 N N S -1.754 10.835 15.032 ? ? ? ILE 1  CA   polymer 1 1 2   ? ? ? 
PRD_001070 C2   C2   C 0 1 N N N -0.312 11.028 15.366 ? ? ? ILE 1  C    polymer 1 1 3   ? ? ? 
PRD_001070 C3   C3   C 0 1 N N S -2.121 9.338  15.070 ? ? ? ILE 1  CB   polymer 1 1 4   ? ? ? 
PRD_001070 C4   C4   C 0 1 N N N -1.388 8.549  13.977 ? ? ? ILE 1  CG1  polymer 1 1 5   ? ? ? 
PRD_001070 C5   C5   C 0 1 N N N -3.604 9.151  14.857 ? ? ? ILE 1  CG2  polymer 1 1 6   ? ? ? 
PRD_001070 C6   C6   C 0 1 N N N -1.722 7.090  14.010 ? ? ? ILE 1  CD1  polymer 1 1 7   ? ? ? 
PRD_001070 N2   N2   N 0 1 N N N 0.520  11.649 14.585 ? ? ? CYS 2  N    polymer 1 1 8   ? ? ? 
PRD_001070 C7   C7   C 0 1 N N R 1.853  11.753 15.131 ? ? ? CYS 2  CA   polymer 1 1 9   ? ? ? 
PRD_001070 C8   C8   C 0 1 N N N 2.894  11.164 14.184 ? ? ? CYS 2  C    polymer 1 1 10  ? ? ? 
PRD_001070 O1   O1   O 0 1 N N N 4.062  11.067 14.563 ? ? ? CYS 2  O    polymer 1 1 11  ? ? ? 
PRD_001070 C9   C9   C 0 1 N N N 2.050  11.113 16.459 ? ? ? CYS 2  CB   polymer 1 1 12  ? ? ? 
PRD_001070 S1   S1   S 0 1 N N N 0.472  10.490 16.839 ? ? ? CYS 2  SG   polymer 1 1 13  ? ? ? 
PRD_001070 N3   N3   N 0 1 N N N 2.495  10.778 12.977 ? ? ? LEU 3  N    polymer 1 1 14  ? ? ? 
PRD_001070 C10  C10  C 0 1 N N S 3.457  10.288 11.996 ? ? ? LEU 3  CA   polymer 1 1 15  ? ? ? 
PRD_001070 C11  C11  C 0 1 N N N 4.030  11.421 11.148 ? ? ? LEU 3  C    polymer 1 1 16  ? ? ? 
PRD_001070 O2   O2   O 0 1 N N N 5.096  11.256 10.547 ? ? ? LEU 3  O    polymer 1 1 17  ? ? ? 
PRD_001070 C12  C12  C 0 1 N N N 2.824  9.228  11.107 ? ? ? LEU 3  CB   polymer 1 1 18  ? ? ? 
PRD_001070 C13  C13  C 0 1 N N N 2.370  7.989  11.880 ? ? ? LEU 3  CG   polymer 1 1 19  ? ? ? 
PRD_001070 C14  C14  C 0 1 N N N 1.768  6.984  10.929 ? ? ? LEU 3  CD1  polymer 1 1 20  ? ? ? 
PRD_001070 C15  C15  C 0 1 N N N 3.512  7.376  12.688 ? ? ? LEU 3  CD2  polymer 1 1 21  ? ? ? 
PRD_001070 N4   N4   N 0 1 N N N 3.338  12.559 11.080 ? ? ? DGL 4  N    polymer 1 1 22  ? ? ? 
PRD_001070 C16  C16  C 0 1 N N R 3.883  13.732 10.396 ? ? ? DGL 4  CA   polymer 1 1 23  ? ? ? 
PRD_001070 C17  C17  C 0 1 N N N 4.047  13.563 8.879  ? ? ? DGL 4  C    polymer 1 1 24  ? ? ? 
PRD_001070 O3   O3   O 0 1 N N N 4.994  14.099 8.305  ? ? ? DGL 4  O    polymer 1 1 25  ? ? ? 
PRD_001070 C18  C18  C 0 1 N N N 3.038  14.974 10.693 ? ? ? DGL 4  CB   polymer 1 1 26  ? ? ? 
PRD_001070 C19  C19  C 0 1 N N N 3.000  15.368 12.165 ? ? ? DGL 4  CG   polymer 1 1 27  ? ? ? 
PRD_001070 C20  C20  C 0 1 N N N 1.811  14.810 12.933 ? ? ? DGL 4  CD   polymer 1 1 28  ? ? ? 
PRD_001070 O4   O4   O 0 1 N N N 1.284  13.744 12.557 ? ? ? DGL 4  OE1  polymer 1 1 29  ? ? ? 
PRD_001070 O5   O5   O 0 1 N N N 1.395  15.453 13.926 ? ? ? DGL 4  OE2  polymer 1 1 30  ? ? ? 
PRD_001070 N5   N5   N 0 1 N N N 3.132  12.835 8.247  ? ? ? ILE 5  N    polymer 1 1 31  ? ? ? 
PRD_001070 C21  C21  C 0 1 N N S 3.201  12.610 6.813  ? ? ? ILE 5  CA   polymer 1 1 32  ? ? ? 
PRD_001070 C22  C22  C 0 1 N N N 2.169  13.471 6.099  ? ? ? ILE 5  C    polymer 1 1 33  ? ? ? 
PRD_001070 O6   O6   O 0 1 N N N 0.969  13.357 6.354  ? ? ? ILE 5  O    polymer 1 1 34  ? ? ? 
PRD_001070 C23  C23  C 0 1 N N S 2.954  11.138 6.457  ? ? ? ILE 5  CB   polymer 1 1 35  ? ? ? 
PRD_001070 C24  C24  C 0 1 N N N 3.980  10.240 7.144  ? ? ? ILE 5  CG1  polymer 1 1 36  ? ? ? 
PRD_001070 C25  C25  C 0 1 N N N 2.982  10.953 4.948  ? ? ? ILE 5  CG2  polymer 1 1 37  ? ? ? 
PRD_001070 C26  C26  C 0 1 N N N 5.406  10.572 6.785  ? ? ? ILE 5  CD1  polymer 1 1 38  ? ? ? 
PRD_001070 N6   N6   N 0 1 N N N 2.628  14.362 5.226  ? ? ? LYS 6  N    polymer 1 1 39  ? ? ? 
PRD_001070 C27  C27  C 0 1 N N S 1.709  15.277 4.564  ? ? ? LYS 6  CA   polymer 1 1 40  ? ? ? 
PRD_001070 C28  C28  C 0 1 N N N 1.038  14.591 3.377  ? ? ? LYS 6  C    polymer 1 1 41  ? ? ? 
PRD_001070 O7   O7   O 0 1 N N N 1.686  13.889 2.598  ? ? ? LYS 6  O    polymer 1 1 42  ? ? ? 
PRD_001070 C29  C29  C 0 1 N N N 2.426  16.553 4.124  ? ? ? LYS 6  CB   polymer 1 1 43  ? ? ? 
PRD_001070 C30  C30  C 0 1 N N N 3.055  17.325 5.271  ? ? ? LYS 6  CG   polymer 1 1 44  ? ? ? 
PRD_001070 C31  C31  C 0 1 N N N 2.031  17.723 6.336  ? ? ? LYS 6  CD   polymer 1 1 45  ? ? ? 
PRD_001070 C32  C32  C 0 1 N N N 2.123  16.846 7.593  ? ? ? LYS 6  CE   polymer 1 1 46  ? ? ? 
PRD_001070 N7   N7   N 1 1 N N N 0.895  16.988 8.393  ? ? ? LYS 6  NZ   polymer 1 1 47  ? ? ? 
PRD_001070 N8   N8   N 0 1 N N N -0.273 14.764 3.273  ? ? ? ORD 7  N    polymer 1 1 48  ? ? ? 
PRD_001070 C33  C33  C 0 1 N N R -1.041 14.239 2.153  ? ? ? ORD 7  CA   polymer 1 1 49  ? ? ? 
PRD_001070 C34  C34  C 0 1 N N N -1.775 15.388 1.477  ? ? ? ORD 7  CB   polymer 1 1 50  ? ? ? 
PRD_001070 C35  C35  C 0 1 N N N -0.844 16.520 1.083  ? ? ? ORD 7  CG   polymer 1 1 51  ? ? ? 
PRD_001070 C36  C36  C 0 1 N N N -1.578 17.548 0.255  ? ? ? ORD 7  CD   polymer 1 1 52  ? ? ? 
PRD_001070 N9   N9   N 0 1 N N N -0.696 18.644 -0.184 ? ? ? ORD 7  NE   polymer 1 1 53  ? ? ? 
PRD_001070 O8   O8   O 0 1 N N N -2.895 12.781 1.760  ? ? ? ORD 7  O    polymer 1 1 54  ? ? ? 
PRD_001070 C37  C37  C 0 1 N N N -2.039 13.168 2.560  ? ? ? ORD 7  C    polymer 1 1 55  ? ? ? 
PRD_001070 N10  N10  N 0 1 N N N -1.912 12.680 3.789  ? ? ? ILE 8  N    polymer 1 1 56  ? ? ? 
PRD_001070 C38  C38  C 0 1 N N S -2.832 11.703 4.351  ? ? ? ILE 8  CA   polymer 1 1 57  ? ? ? 
PRD_001070 C39  C39  C 0 1 N N N -3.136 12.147 5.775  ? ? ? ILE 8  C    polymer 1 1 58  ? ? ? 
PRD_001070 O9   O9   O 0 1 N N N -2.241 12.618 6.472  ? ? ? ILE 8  O    polymer 1 1 59  ? ? ? 
PRD_001070 C40  C40  C 0 1 N N S -2.233 10.263 4.389  ? ? ? ILE 8  CB   polymer 1 1 60  ? ? ? 
PRD_001070 C41  C41  C 0 1 N N N -2.013 9.711  2.989  ? ? ? ILE 8  CG1  polymer 1 1 61  ? ? ? 
PRD_001070 C42  C42  C 0 1 N N N -3.180 9.302  5.107  ? ? ? ILE 8  CG2  polymer 1 1 62  ? ? ? 
PRD_001070 C43  C43  C 0 1 N N N -1.468 8.285  2.977  ? ? ? ILE 8  CD1  polymer 1 1 63  ? ? ? 
PRD_001070 N11  N11  N 0 1 N N N -4.387 11.993 6.208  ? ? ? DPN 9  N    polymer 1 1 64  ? ? ? 
PRD_001070 C44  C44  C 0 1 N N R -4.775 12.357 7.564  ? ? ? DPN 9  CA   polymer 1 1 65  ? ? ? 
PRD_001070 C45  C45  C 0 1 N N N -5.375 13.750 7.609  ? ? ? DPN 9  C    polymer 1 1 66  ? ? ? 
PRD_001070 O10  O10  O 0 1 N N N -5.838 14.286 6.602  ? ? ? DPN 9  O    polymer 1 1 67  ? ? ? 
PRD_001070 C46  C46  C 0 1 N N N -5.810 11.369 8.111  ? ? ? DPN 9  CB   polymer 1 1 68  ? ? ? 
PRD_001070 C47  C47  C 0 1 Y N N -5.294 9.973  8.301  ? ? ? DPN 9  CG   polymer 1 1 69  ? ? ? 
PRD_001070 C48  C48  C 0 1 Y N N -4.407 9.678  9.315  ? ? ? DPN 9  CD1  polymer 1 1 70  ? ? ? 
PRD_001070 C49  C49  C 0 1 Y N N -5.714 8.957  7.477  ? ? ? DPN 9  CD2  polymer 1 1 71  ? ? ? 
PRD_001070 C50  C50  C 0 1 Y N N -3.950 8.389  9.496  ? ? ? DPN 9  CE1  polymer 1 1 72  ? ? ? 
PRD_001070 C51  C51  C 0 1 Y N N -5.263 7.664  7.658  ? ? ? DPN 9  CE2  polymer 1 1 73  ? ? ? 
PRD_001070 C52  C52  C 0 1 Y N N -4.389 7.382  8.663  ? ? ? DPN 9  CZ   polymer 1 1 74  ? ? ? 
PRD_001070 N12  N12  N 0 1 N N N -5.391 14.319 8.803  ? ? ? HIS 10 N    polymer 1 1 75  ? ? ? 
PRD_001070 C53  C53  C 0 1 N N S -6.013 15.612 9.038  ? ? ? HIS 10 CA   polymer 1 1 76  ? ? ? 
PRD_001070 C54  C54  C 0 1 N N N -5.275 16.784 8.437  ? ? ? HIS 10 C    polymer 1 1 77  ? ? ? 
PRD_001070 O11  O11  O 0 1 N N N -5.896 17.807 8.140  ? ? ? HIS 10 O    polymer 1 1 78  ? ? ? 
PRD_001070 C55  C55  C 0 1 N N N -6.146 15.883 10.527 ? ? ? HIS 10 CB   polymer 1 1 79  ? ? ? 
PRD_001070 C56  C56  C 0 1 Y N N -7.084 14.958 11.212 ? ? ? HIS 10 CG   polymer 1 1 80  ? ? ? 
PRD_001070 N13  N13  N 1 1 Y N N -7.341 15.022 12.562 ? ? ? HIS 10 ND1  polymer 1 1 81  ? ? ? 
PRD_001070 C57  C57  C 0 1 Y N N -7.845 13.950 10.730 ? ? ? HIS 10 CD2  polymer 1 1 82  ? ? ? 
PRD_001070 C58  C58  C 0 1 Y N N -8.211 14.081 12.887 ? ? ? HIS 10 CE1  polymer 1 1 83  ? ? ? 
PRD_001070 N14  N14  N 0 1 Y N N -8.529 13.413 11.793 ? ? ? HIS 10 NE2  polymer 1 1 84  ? ? ? 
PRD_001070 N15  N15  N 0 1 N N N -3.955 16.683 8.297  ? ? ? DAS 11 N    polymer 1 1 85  ? ? ? 
PRD_001070 C59  C59  C 0 1 N N R -3.219 17.839 7.827  ? ? ? DAS 11 CA   polymer 1 1 86  ? ? ? 
PRD_001070 C60  C60  C 0 1 N N N -1.992 18.258 8.628  ? ? ? DAS 11 C    polymer 1 1 87  ? ? ? 
PRD_001070 O12  O12  O 0 1 N N N -1.502 19.351 8.400  ? ? ? DAS 11 O    polymer 1 1 88  ? ? ? 
PRD_001070 C61  C61  C 0 1 N N N -2.898 17.734 6.333  ? ? ? DAS 11 CB   polymer 1 1 89  ? ? ? 
PRD_001070 C62  C62  C 0 1 N N N -1.848 16.701 6.003  ? ? ? DAS 11 CG   polymer 1 1 90  ? ? ? 
PRD_001070 O13  O13  O 0 1 N N N -1.518 16.650 4.807  ? ? ? DAS 11 OD1  polymer 1 1 91  ? ? ? 
PRD_001070 O14  O14  O 0 1 N N N -1.334 15.986 6.886  ? ? ? DAS 11 OD2  polymer 1 1 92  ? ? ? 
PRD_001070 N16  N16  N 0 1 N N N -1.506 17.451 9.563  ? ? ? ASN 12 N    polymer 1 1 93  ? ? ? 
PRD_001070 C63  C63  C 0 1 N N S -0.330 17.860 10.319 ? ? ? ASN 12 CA   polymer 1 1 94  ? ? ? 
PRD_001070 C64  C64  C 0 1 N N N 0.949  17.724 9.527  ? ? ? ASN 12 C    polymer 1 1 95  ? ? ? 
PRD_001070 O15  O15  O 0 1 N N N 1.985  18.259 9.931  ? ? ? ASN 12 O    polymer 1 1 96  ? ? ? 
PRD_001070 C65  C65  C 0 1 N N N -0.224 17.066 11.603 ? ? ? ASN 12 CB   polymer 1 1 97  ? ? ? 
PRD_001070 C66  C66  C 0 1 N N N -1.268 17.467 12.590 ? ? ? ASN 12 CG   polymer 1 1 98  ? ? ? 
PRD_001070 O16  O16  O 0 1 N N N -1.237 18.583 13.092 ? ? ? ASN 12 OD1  polymer 1 1 99  ? ? ? 
PRD_001070 N17  N17  N 0 1 N N N -2.229 16.588 12.847 ? ? ? ASN 12 ND2  polymer 1 1 100 ? ? ? 
PRD_001070 H1   H1   H 0 1 N N N -2.983 11.314 13.507 ? ? ? ILE 1  H    polymer 1 1 101 ? ? ? 
PRD_001070 H2   H2   H 0 1 N Y N -1.808 12.414 13.779 ? ? ? ILE 1  H2   polymer 1 1 102 ? ? ? 
PRD_001070 H3   H3   H 0 1 N N N -2.358 11.348 15.795 ? ? ? ILE 1  HA   polymer 1 1 103 ? ? ? 
PRD_001070 H4   H4   H 0 1 N N N -1.842 8.929  16.052 ? ? ? ILE 1  HB   polymer 1 1 104 ? ? ? 
PRD_001070 H5   H5   H 0 0 N N N -1.673 8.955  12.995 ? ? ? ILE 1  HG12 polymer 1 1 105 ? ? ? 
PRD_001070 H6   H6   H 0 0 N N N -0.304 8.667  14.122 ? ? ? ILE 1  HG13 polymer 1 1 106 ? ? ? 
PRD_001070 H7   H7   H 0 0 N N N -3.847 8.079  14.887 ? ? ? ILE 1  HG21 polymer 1 1 107 ? ? ? 
PRD_001070 H8   H8   H 0 0 N N N -4.157 9.675  15.651 ? ? ? ILE 1  HG22 polymer 1 1 108 ? ? ? 
PRD_001070 H9   H9   H 0 0 N N N -3.889 9.564  13.878 ? ? ? ILE 1  HG23 polymer 1 1 109 ? ? ? 
PRD_001070 H10  H10  H 0 0 N N N -1.174 6.570  13.211 ? ? ? ILE 1  HD11 polymer 1 1 110 ? ? ? 
PRD_001070 H11  H11  H 0 0 N N N -1.434 6.670  14.985 ? ? ? ILE 1  HD12 polymer 1 1 111 ? ? ? 
PRD_001070 H12  H12  H 0 0 N N N -2.804 6.958  13.859 ? ? ? ILE 1  HD13 polymer 1 1 112 ? ? ? 
PRD_001070 H13  H13  H 0 1 N N N 0.172  12.572 14.421 ? ? ? CYS 2  H    polymer 1 1 113 ? ? ? 
PRD_001070 H14  H14  H 0 1 N N N 2.090  12.821 15.243 ? ? ? CYS 2  HA   polymer 1 1 114 ? ? ? 
PRD_001070 H15  H15  H 0 1 N N N 2.790  10.302 16.400 ? ? ? CYS 2  HB2  polymer 1 1 115 ? ? ? 
PRD_001070 H16  H16  H 0 1 N N N 2.374  11.851 17.208 ? ? ? CYS 2  HB3  polymer 1 1 116 ? ? ? 
PRD_001070 H17  H17  H 0 1 N N N 1.525  10.824 12.738 ? ? ? LEU 3  H    polymer 1 1 117 ? ? ? 
PRD_001070 H18  H18  H 0 1 N N N 4.294  9.818  12.533 ? ? ? LEU 3  HA   polymer 1 1 118 ? ? ? 
PRD_001070 H19  H19  H 0 1 N N N 1.949  9.668  10.606 ? ? ? LEU 3  HB2  polymer 1 1 119 ? ? ? 
PRD_001070 H20  H20  H 0 1 N N N 3.562  8.919  10.352 ? ? ? LEU 3  HB3  polymer 1 1 120 ? ? ? 
PRD_001070 H21  H21  H 0 1 N N N 1.587  8.301  12.587 ? ? ? LEU 3  HG   polymer 1 1 121 ? ? ? 
PRD_001070 H22  H22  H 0 0 N N N 1.444  6.096  11.491 ? ? ? LEU 3  HD11 polymer 1 1 122 ? ? ? 
PRD_001070 H23  H23  H 0 0 N N N 0.902  7.433  10.421 ? ? ? LEU 3  HD12 polymer 1 1 123 ? ? ? 
PRD_001070 H24  H24  H 0 0 N N N 2.520  6.691  10.181 ? ? ? LEU 3  HD13 polymer 1 1 124 ? ? ? 
PRD_001070 H25  H25  H 0 0 N N N 3.146  6.490  13.228 ? ? ? LEU 3  HD21 polymer 1 1 125 ? ? ? 
PRD_001070 H26  H26  H 0 0 N N N 4.325  7.081  12.008 ? ? ? LEU 3  HD22 polymer 1 1 126 ? ? ? 
PRD_001070 H27  H27  H 0 0 N N N 3.888  8.116  13.410 ? ? ? LEU 3  HD23 polymer 1 1 127 ? ? ? 
PRD_001070 H28  H28  H 0 1 N N N 2.433  12.611 11.503 ? ? ? DGL 4  H    polymer 1 1 128 ? ? ? 
PRD_001070 H29  H29  H 0 1 N N N 4.886  13.922 10.806 ? ? ? DGL 4  HA   polymer 1 1 129 ? ? ? 
PRD_001070 H30  H30  H 0 1 N N N 3.452  15.817 10.121 ? ? ? DGL 4  HB2  polymer 1 1 130 ? ? ? 
PRD_001070 H31  H31  H 0 1 N N N 2.008  14.777 10.362 ? ? ? DGL 4  HB3  polymer 1 1 131 ? ? ? 
PRD_001070 H32  H32  H 0 1 N N N 3.921  15.003 12.643 ? ? ? DGL 4  HG2  polymer 1 1 132 ? ? ? 
PRD_001070 H33  H33  H 0 1 N N N 2.965  16.466 12.227 ? ? ? DGL 4  HG3  polymer 1 1 133 ? ? ? 
PRD_001070 H34  H34  H 0 1 N N N 0.652  15.001 14.308 ? ? ? DGL 4  HE2  polymer 1 1 134 ? ? ? 
PRD_001070 H35  H35  H 0 1 N N N 2.380  12.433 8.770  ? ? ? ILE 5  H    polymer 1 1 135 ? ? ? 
PRD_001070 H36  H36  H 0 1 N N N 4.200  12.890 6.448  ? ? ? ILE 5  HA   polymer 1 1 136 ? ? ? 
PRD_001070 H37  H37  H 0 1 N N N 1.954  10.860 6.821  ? ? ? ILE 5  HB   polymer 1 1 137 ? ? ? 
PRD_001070 H38  H38  H 0 0 N N N 3.861  10.345 8.233  ? ? ? ILE 5  HG12 polymer 1 1 138 ? ? ? 
PRD_001070 H39  H39  H 0 0 N N N 3.781  9.198  6.853  ? ? ? ILE 5  HG13 polymer 1 1 139 ? ? ? 
PRD_001070 H40  H40  H 0 0 N N N 2.804  9.895  4.704  ? ? ? ILE 5  HG21 polymer 1 1 140 ? ? ? 
PRD_001070 H41  H41  H 0 0 N N N 2.198  11.572 4.488  ? ? ? ILE 5  HG22 polymer 1 1 141 ? ? ? 
PRD_001070 H42  H42  H 0 0 N N N 3.965  11.258 4.559  ? ? ? ILE 5  HG23 polymer 1 1 142 ? ? ? 
PRD_001070 H43  H43  H 0 0 N N N 6.086  9.888  7.314  ? ? ? ILE 5  HD11 polymer 1 1 143 ? ? ? 
PRD_001070 H44  H44  H 0 0 N N N 5.546  10.461 5.700  ? ? ? ILE 5  HD12 polymer 1 1 144 ? ? ? 
PRD_001070 H45  H45  H 0 0 N N N 5.626  11.609 7.079  ? ? ? ILE 5  HD13 polymer 1 1 145 ? ? ? 
PRD_001070 H46  H46  H 0 1 N N N 3.606  14.404 5.023  ? ? ? LYS 6  H    polymer 1 1 146 ? ? ? 
PRD_001070 H47  H47  H 0 1 N N N 0.921  15.563 5.277  ? ? ? LYS 6  HA   polymer 1 1 147 ? ? ? 
PRD_001070 H48  H48  H 0 1 N N N 3.220  16.278 3.414  ? ? ? LYS 6  HB2  polymer 1 1 148 ? ? ? 
PRD_001070 H49  H49  H 0 1 N N N 1.696  17.207 3.624  ? ? ? LYS 6  HB3  polymer 1 1 149 ? ? ? 
PRD_001070 H50  H50  H 0 1 N N N 3.826  16.696 5.740  ? ? ? LYS 6  HG2  polymer 1 1 150 ? ? ? 
PRD_001070 H51  H51  H 0 1 N N N 3.520  18.237 4.870  ? ? ? LYS 6  HG3  polymer 1 1 151 ? ? ? 
PRD_001070 H52  H52  H 0 1 N N N 2.208  18.770 6.622  ? ? ? LYS 6  HD2  polymer 1 1 152 ? ? ? 
PRD_001070 H53  H53  H 0 1 N N N 1.022  17.625 5.910  ? ? ? LYS 6  HD3  polymer 1 1 153 ? ? ? 
PRD_001070 H54  H54  H 0 1 N N N 2.245  15.794 7.296  ? ? ? LYS 6  HE2  polymer 1 1 154 ? ? ? 
PRD_001070 H55  H55  H 0 1 N N N 2.989  17.160 8.195  ? ? ? LYS 6  HE3  polymer 1 1 155 ? ? ? 
PRD_001070 H56  H56  H 0 1 N N N 0.204  17.404 7.803  ? ? ? LYS 6  HZ2  polymer 1 1 156 ? ? ? 
PRD_001070 H57  H57  H 0 1 N N N 0.602  16.067 8.651  ? ? ? LYS 6  HZ3  polymer 1 1 157 ? ? ? 
PRD_001070 H58  H58  H 0 1 N N N -0.751 15.273 3.989  ? ? ? ORD 7  H    polymer 1 1 158 ? ? ? 
PRD_001070 H59  H59  H 0 1 N N N -0.348 13.799 1.421  ? ? ? ORD 7  HA   polymer 1 1 159 ? ? ? 
PRD_001070 H60  H60  H 0 1 N N N -2.270 15.007 0.572  ? ? ? ORD 7  HB2  polymer 1 1 160 ? ? ? 
PRD_001070 H61  H61  H 0 1 N N N -2.533 15.780 2.171  ? ? ? ORD 7  HB3  polymer 1 1 161 ? ? ? 
PRD_001070 H62  H62  H 0 1 N N N -0.454 17.000 1.992  ? ? ? ORD 7  HG2  polymer 1 1 162 ? ? ? 
PRD_001070 H63  H63  H 0 1 N N N -0.008 16.113 0.496  ? ? ? ORD 7  HG3  polymer 1 1 163 ? ? ? 
PRD_001070 H64  H64  H 0 1 N N N -1.997 17.053 -0.634 ? ? ? ORD 7  HD2  polymer 1 1 164 ? ? ? 
PRD_001070 H65  H65  H 0 1 N N N -2.395 17.971 0.858  ? ? ? ORD 7  HD3  polymer 1 1 165 ? ? ? 
PRD_001070 H66  H66  H 0 1 N N N -1.222 19.299 -0.727 ? ? ? ORD 7  HE1  polymer 1 1 166 ? ? ? 
PRD_001070 H67  H67  H 0 1 N N N -0.314 19.106 0.617  ? ? ? ORD 7  HE2  polymer 1 1 167 ? ? ? 
PRD_001070 H68  H68  H 0 1 N N N -1.150 12.998 4.353  ? ? ? ILE 8  H    polymer 1 1 168 ? ? ? 
PRD_001070 H69  H69  H 0 1 N N N -3.766 11.683 3.770  ? ? ? ILE 8  HA   polymer 1 1 169 ? ? ? 
PRD_001070 H70  H70  H 0 1 N N N -1.272 10.292 4.924  ? ? ? ILE 8  HB   polymer 1 1 170 ? ? ? 
PRD_001070 H71  H71  H 0 0 N N N -2.975 9.721  2.455  ? ? ? ILE 8  HG12 polymer 1 1 171 ? ? ? 
PRD_001070 H72  H72  H 0 0 N N N -1.297 10.362 2.466  ? ? ? ILE 8  HG13 polymer 1 1 172 ? ? ? 
PRD_001070 H73  H73  H 0 0 N N N -2.739 8.295  5.122  ? ? ? ILE 8  HG21 polymer 1 1 173 ? ? ? 
PRD_001070 H74  H74  H 0 0 N N N -3.340 9.648  6.139  ? ? ? ILE 8  HG22 polymer 1 1 174 ? ? ? 
PRD_001070 H75  H75  H 0 0 N N N -4.143 9.272  4.577  ? ? ? ILE 8  HG23 polymer 1 1 175 ? ? ? 
PRD_001070 H76  H76  H 0 0 N N N -1.334 7.952  1.937  ? ? ? ILE 8  HD11 polymer 1 1 176 ? ? ? 
PRD_001070 H77  H77  H 0 0 N N N -0.500 8.258  3.498  ? ? ? ILE 8  HD12 polymer 1 1 177 ? ? ? 
PRD_001070 H78  H78  H 0 0 N N N -2.178 7.617  3.487  ? ? ? ILE 8  HD13 polymer 1 1 178 ? ? ? 
PRD_001070 H79  H79  H 0 1 N N N -5.076 11.619 5.587  ? ? ? DPN 9  H    polymer 1 1 179 ? ? ? 
PRD_001070 H80  H80  H 0 1 N N N -3.891 12.333 8.218  ? ? ? DPN 9  HA   polymer 1 1 180 ? ? ? 
PRD_001070 H81  H81  H 0 1 N N N -6.160 11.742 9.085  ? ? ? DPN 9  HB2  polymer 1 1 181 ? ? ? 
PRD_001070 H82  H82  H 0 1 N N N -6.655 11.331 7.407  ? ? ? DPN 9  HB3  polymer 1 1 182 ? ? ? 
PRD_001070 H83  H83  H 0 1 N N N -4.067 10.464 9.974  ? ? ? DPN 9  HD1  polymer 1 1 183 ? ? ? 
PRD_001070 H84  H84  H 0 1 N N N -6.406 9.172  6.677  ? ? ? DPN 9  HD2  polymer 1 1 184 ? ? ? 
PRD_001070 H85  H85  H 0 1 N N N -3.250 8.169  10.288 ? ? ? DPN 9  HE1  polymer 1 1 185 ? ? ? 
PRD_001070 H86  H86  H 0 1 N N N -5.604 6.877  7.002  ? ? ? DPN 9  HE2  polymer 1 1 186 ? ? ? 
PRD_001070 H87  H87  H 0 1 N N N -4.040 6.370  8.808  ? ? ? DPN 9  HZ   polymer 1 1 187 ? ? ? 
PRD_001070 H88  H88  H 0 1 N N N -4.961 13.844 9.570  ? ? ? HIS 10 H    polymer 1 1 188 ? ? ? 
PRD_001070 H89  H89  H 0 1 N N N -7.026 15.596 8.609  ? ? ? HIS 10 HA   polymer 1 1 189 ? ? ? 
PRD_001070 H90  H90  H 0 1 N N N -5.154 15.780 10.990 ? ? ? HIS 10 HB2  polymer 1 1 190 ? ? ? 
PRD_001070 H91  H91  H 0 1 N N N -6.509 16.912 10.663 ? ? ? HIS 10 HB3  polymer 1 1 191 ? ? ? 
PRD_001070 H92  H92  H 0 1 N N N -6.934 15.678 13.198 ? ? ? HIS 10 HD1  polymer 1 1 192 ? ? ? 
PRD_001070 H93  H93  H 0 1 N N N -7.904 13.627 9.701  ? ? ? HIS 10 HD2  polymer 1 1 193 ? ? ? 
PRD_001070 H94  H94  H 0 1 N N N -8.596 13.891 13.878 ? ? ? HIS 10 HE1  polymer 1 1 194 ? ? ? 
PRD_001070 H95  H95  H 0 1 N N N -9.164 12.642 11.746 ? ? ? HIS 10 HE2  polymer 1 1 195 ? ? ? 
PRD_001070 H96  H96  H 0 1 N N N -3.482 15.828 8.511  ? ? ? DAS 11 H    polymer 1 1 196 ? ? ? 
PRD_001070 H97  H97  H 0 1 N N N -3.914 18.688 7.907  ? ? ? DAS 11 HA   polymer 1 1 197 ? ? ? 
PRD_001070 H98  H98  H 0 1 N N N -3.822 17.471 5.798  ? ? ? DAS 11 HB2  polymer 1 1 198 ? ? ? 
PRD_001070 H99  H99  H 0 1 N N N -2.540 18.715 5.986  ? ? ? DAS 11 HB3  polymer 1 1 199 ? ? ? 
PRD_001070 H100 H100 H 0 1 N N N -0.676 15.423 6.495  ? ? ? DAS 11 HD2  polymer 1 1 200 ? ? ? 
PRD_001070 H101 H101 H 0 1 N N N -1.943 16.571 9.747  ? ? ? ASN 12 H    polymer 1 1 201 ? ? ? 
PRD_001070 H102 H102 H 0 1 N N N -0.444 18.920 10.591 ? ? ? ASN 12 HA   polymer 1 1 202 ? ? ? 
PRD_001070 H103 H103 H 0 1 N N N -0.344 15.997 11.372 ? ? ? ASN 12 HB2  polymer 1 1 203 ? ? ? 
PRD_001070 H104 H104 H 0 1 N N N 0.769  17.236 12.046 ? ? ? ASN 12 HB3  polymer 1 1 204 ? ? ? 
PRD_001070 H105 H105 H 0 0 N N N -2.970 16.826 13.475 ? ? ? ASN 12 HD21 polymer 1 1 205 ? ? ? 
PRD_001070 H106 H106 H 0 0 N N N -2.212 15.687 12.413 ? ? ? ASN 12 HD22 polymer 1 1 206 ? ? ? 
# 
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_001070 N1  C1   SING N N 1   
PRD_001070 N1  H1   SING N N 2   
PRD_001070 N1  H2   SING N N 3   
PRD_001070 C1  C2   SING N N 4   
PRD_001070 C1  C3   SING N N 5   
PRD_001070 C1  H3   SING N N 6   
PRD_001070 C3  C4   SING N N 7   
PRD_001070 C3  C5   SING N N 8   
PRD_001070 C3  H4   SING N N 9   
PRD_001070 C4  C6   SING N N 10  
PRD_001070 C4  H5   SING N N 11  
PRD_001070 C4  H6   SING N N 12  
PRD_001070 C5  H7   SING N N 13  
PRD_001070 C5  H8   SING N N 14  
PRD_001070 C5  H9   SING N N 15  
PRD_001070 C6  H10  SING N N 16  
PRD_001070 C6  H11  SING N N 17  
PRD_001070 C6  H12  SING N N 18  
PRD_001070 N2  C7   SING N N 19  
PRD_001070 N2  H13  SING N N 20  
PRD_001070 C7  C8   SING N N 21  
PRD_001070 C7  C9   SING N N 22  
PRD_001070 C7  H14  SING N N 23  
PRD_001070 C8  O1   DOUB N N 24  
PRD_001070 C9  S1   SING N N 25  
PRD_001070 C9  H15  SING N N 26  
PRD_001070 C9  H16  SING N N 27  
PRD_001070 N3  C10  SING N N 28  
PRD_001070 N3  H17  SING N N 29  
PRD_001070 C10 C11  SING N N 30  
PRD_001070 C10 C12  SING N N 31  
PRD_001070 C10 H18  SING N N 32  
PRD_001070 C11 O2   DOUB N N 33  
PRD_001070 C12 C13  SING N N 34  
PRD_001070 C12 H19  SING N N 35  
PRD_001070 C12 H20  SING N N 36  
PRD_001070 C13 C14  SING N N 37  
PRD_001070 C13 C15  SING N N 38  
PRD_001070 C13 H21  SING N N 39  
PRD_001070 C14 H22  SING N N 40  
PRD_001070 C14 H23  SING N N 41  
PRD_001070 C14 H24  SING N N 42  
PRD_001070 C15 H25  SING N N 43  
PRD_001070 C15 H26  SING N N 44  
PRD_001070 C15 H27  SING N N 45  
PRD_001070 N4  C16  SING N N 46  
PRD_001070 N4  H28  SING N N 47  
PRD_001070 C16 C17  SING N N 48  
PRD_001070 C16 C18  SING N N 49  
PRD_001070 C16 H29  SING N N 50  
PRD_001070 C17 O3   DOUB N N 51  
PRD_001070 C18 C19  SING N N 52  
PRD_001070 C18 H30  SING N N 53  
PRD_001070 C18 H31  SING N N 54  
PRD_001070 C19 C20  SING N N 55  
PRD_001070 C19 H32  SING N N 56  
PRD_001070 C19 H33  SING N N 57  
PRD_001070 C20 O4   DOUB N N 58  
PRD_001070 C20 O5   SING N N 59  
PRD_001070 O5  H34  SING N N 60  
PRD_001070 N5  C21  SING N N 61  
PRD_001070 N5  H35  SING N N 62  
PRD_001070 C21 C22  SING N N 63  
PRD_001070 C21 C23  SING N N 64  
PRD_001070 C21 H36  SING N N 65  
PRD_001070 C22 O6   DOUB N N 66  
PRD_001070 C23 C24  SING N N 67  
PRD_001070 C23 C25  SING N N 68  
PRD_001070 C23 H37  SING N N 69  
PRD_001070 C24 C26  SING N N 70  
PRD_001070 C24 H38  SING N N 71  
PRD_001070 C24 H39  SING N N 72  
PRD_001070 C25 H40  SING N N 73  
PRD_001070 C25 H41  SING N N 74  
PRD_001070 C25 H42  SING N N 75  
PRD_001070 C26 H43  SING N N 76  
PRD_001070 C26 H44  SING N N 77  
PRD_001070 C26 H45  SING N N 78  
PRD_001070 N6  C27  SING N N 79  
PRD_001070 N6  H46  SING N N 80  
PRD_001070 C27 C28  SING N N 81  
PRD_001070 C27 C29  SING N N 82  
PRD_001070 C27 H47  SING N N 83  
PRD_001070 C28 O7   DOUB N N 84  
PRD_001070 C29 C30  SING N N 85  
PRD_001070 C29 H48  SING N N 86  
PRD_001070 C29 H49  SING N N 87  
PRD_001070 C30 C31  SING N N 88  
PRD_001070 C30 H50  SING N N 89  
PRD_001070 C30 H51  SING N N 90  
PRD_001070 C31 C32  SING N N 91  
PRD_001070 C31 H52  SING N N 92  
PRD_001070 C31 H53  SING N N 93  
PRD_001070 C32 N7   SING N N 94  
PRD_001070 C32 H54  SING N N 95  
PRD_001070 C32 H55  SING N N 96  
PRD_001070 N7  H56  SING N N 97  
PRD_001070 N7  H57  SING N N 98  
PRD_001070 N8  C33  SING N N 99  
PRD_001070 C33 C34  SING N N 100 
PRD_001070 C33 C37  SING N N 101 
PRD_001070 C34 C35  SING N N 102 
PRD_001070 C35 C36  SING N N 103 
PRD_001070 C36 N9   SING N N 104 
PRD_001070 C37 O8   DOUB N N 105 
PRD_001070 N8  H58  SING N N 106 
PRD_001070 C33 H59  SING N N 107 
PRD_001070 C34 H60  SING N N 108 
PRD_001070 C34 H61  SING N N 109 
PRD_001070 C35 H62  SING N N 110 
PRD_001070 C35 H63  SING N N 111 
PRD_001070 C36 H64  SING N N 112 
PRD_001070 C36 H65  SING N N 113 
PRD_001070 N9  H66  SING N N 114 
PRD_001070 N9  H67  SING N N 115 
PRD_001070 N10 C38  SING N N 116 
PRD_001070 N10 H68  SING N N 117 
PRD_001070 C38 C39  SING N N 118 
PRD_001070 C38 C40  SING N N 119 
PRD_001070 C38 H69  SING N N 120 
PRD_001070 C39 O9   DOUB N N 121 
PRD_001070 C40 C41  SING N N 122 
PRD_001070 C40 C42  SING N N 123 
PRD_001070 C40 H70  SING N N 124 
PRD_001070 C41 C43  SING N N 125 
PRD_001070 C41 H71  SING N N 126 
PRD_001070 C41 H72  SING N N 127 
PRD_001070 C42 H73  SING N N 128 
PRD_001070 C42 H74  SING N N 129 
PRD_001070 C42 H75  SING N N 130 
PRD_001070 C43 H76  SING N N 131 
PRD_001070 C43 H77  SING N N 132 
PRD_001070 C43 H78  SING N N 133 
PRD_001070 N11 C44  SING N N 134 
PRD_001070 N11 H79  SING N N 135 
PRD_001070 C44 C45  SING N N 136 
PRD_001070 C44 C46  SING N N 137 
PRD_001070 C44 H80  SING N N 138 
PRD_001070 C45 O10  DOUB N N 139 
PRD_001070 C46 C47  SING N N 140 
PRD_001070 C46 H81  SING N N 141 
PRD_001070 C46 H82  SING N N 142 
PRD_001070 C47 C48  DOUB Y N 143 
PRD_001070 C47 C49  SING Y N 144 
PRD_001070 C48 C50  SING Y N 145 
PRD_001070 C48 H83  SING N N 146 
PRD_001070 C49 C51  DOUB Y N 147 
PRD_001070 C49 H84  SING N N 148 
PRD_001070 C50 C52  DOUB Y N 149 
PRD_001070 C50 H85  SING N N 150 
PRD_001070 C51 C52  SING Y N 151 
PRD_001070 C51 H86  SING N N 152 
PRD_001070 C52 H87  SING N N 153 
PRD_001070 N12 C53  SING N N 154 
PRD_001070 N12 H88  SING N N 155 
PRD_001070 C53 C54  SING N N 156 
PRD_001070 C53 C55  SING N N 157 
PRD_001070 C53 H89  SING N N 158 
PRD_001070 C54 O11  DOUB N N 159 
PRD_001070 C55 C56  SING N N 160 
PRD_001070 C55 H90  SING N N 161 
PRD_001070 C55 H91  SING N N 162 
PRD_001070 C56 N13  SING Y N 163 
PRD_001070 C56 C57  DOUB Y N 164 
PRD_001070 N13 C58  DOUB Y N 165 
PRD_001070 N13 H92  SING N N 166 
PRD_001070 C57 N14  SING Y N 167 
PRD_001070 C57 H93  SING N N 168 
PRD_001070 C58 N14  SING Y N 169 
PRD_001070 C58 H94  SING N N 170 
PRD_001070 N14 H95  SING N N 171 
PRD_001070 N15 C59  SING N N 172 
PRD_001070 N15 H96  SING N N 173 
PRD_001070 C59 C60  SING N N 174 
PRD_001070 C59 C61  SING N N 175 
PRD_001070 C59 H97  SING N N 176 
PRD_001070 C60 O12  DOUB N N 177 
PRD_001070 C61 C62  SING N N 178 
PRD_001070 C61 H98  SING N N 179 
PRD_001070 C61 H99  SING N N 180 
PRD_001070 C62 O13  DOUB N N 181 
PRD_001070 C62 O14  SING N N 182 
PRD_001070 O14 H100 SING N N 183 
PRD_001070 N16 C63  SING N N 184 
PRD_001070 N16 H101 SING N N 185 
PRD_001070 C63 C64  SING N N 186 
PRD_001070 C63 C65  SING N N 187 
PRD_001070 C63 H102 SING N N 188 
PRD_001070 C64 O15  DOUB N N 189 
PRD_001070 C65 C66  SING N N 190 
PRD_001070 C65 H103 SING N N 191 
PRD_001070 C65 H104 SING N N 192 
PRD_001070 C66 O16  DOUB N N 193 
PRD_001070 C66 N17  SING N N 194 
PRD_001070 N17 H105 SING N N 195 
PRD_001070 N17 H106 SING N N 196 
PRD_001070 C2  S1   SING N N 197 
PRD_001070 C2  N2   SING N N 198 
PRD_001070 C8  N3   SING N N 199 
PRD_001070 C11 N4   SING N N 200 
PRD_001070 C17 N5   SING N N 201 
PRD_001070 C22 N6   SING N N 202 
PRD_001070 C28 N8   SING N N 203 
PRD_001070 N7  C64  SING N N 204 
PRD_001070 C37 N10  SING N N 205 
PRD_001070 C39 N11  SING N N 206 
PRD_001070 C45 N12  SING N N 207 
PRD_001070 C54 N15  SING N N 208 
PRD_001070 C60 N16  SING N N 209 
# 
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_001070 SMILES           ACDLabs              12.01 "O=C(O)CC2NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1NC(SC1)C(N)C(C)CC)CC(C)C)CCC(=O)O)C(C)CC)CCCC[NH2+]C(=O)C(NC2=O)CC(=O)N)CCCN)C(CC)C)Cc3ccccc3)Cc4[nH+]cnc4"                                                                                                                                                                                                                                                                                                                                                                                                                                             
PRD_001070 InChI            InChI                1.03  "InChI=1S/C66H105N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54,66,81H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/p+2/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-,66?/m0/s1" 
PRD_001070 InChIKey         InChI                1.03  PDIMUPIHARQWSO-WMIXOUNKSA-P                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                               
PRD_001070 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@H](N)[C]1N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]2CCCC[NH2+]C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC"                                                                                                                                                                                                                                                                                                                                                                   
PRD_001070 SMILES           CACTVS               3.370 "CC[CH](C)[CH](N)[C]1N[CH](CS1)C(=O)N[CH](CC(C)C)C(=O)N[CH](CCC(O)=O)C(=O)N[CH]([CH](C)CC)C(=O)N[CH]2CCCC[NH2+]C(=O)[CH](CC(N)=O)NC(=O)[CH](CC(O)=O)NC(=O)[CH](Cc3c[nH]c[nH+]3)NC(=O)[CH](Cc4ccccc4)NC(=O)[CH](NC(=O)[CH](CCCN)NC2=O)[CH](C)CC"                                                                                                                                                                                                                                                                                                                                                                                           
PRD_001070 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)[NH2+]CCCC[C@@H](C(=O)N[C@@H](C(=O)N1)CCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CS[C](N2)[C@H]([C@@H](C)CC)N)CC(=O)N)CC(=O)O)Cc3c[nH]c[nH+]3)Cc4ccccc4"                                                                                                                                                                                                                                                                                                                                                                  
PRD_001070 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[NH2+]CCCCC(C(=O)NC(C(=O)N1)CCCN)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2CS[C](N2)C(C(C)CC)N)CC(=O)N)CC(=O)O)Cc3c[nH]c[nH+]3)Cc4ccccc4"                                                                                                                                                                                                                                                                                                                                                                                                                                      
# 
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_001070 "SYSTEMATIC NAME" ACDLabs              12.01 "N-({(2S,4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazolidin-4-yl}carbonyl)-L-leucyl-D-alpha-glutamyl-N-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-3-ium-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-4,7,10,13,16,19-hexaaza-1-azoniacyclopentacosan-21-yl]-L-isoleucinamide"                                                                                                                                                   
PRD_001070 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-azanyl-2-methyl-butyl]-4,5-dihydro-3H-1,3-thiazol-4-yl]carbonylamino]-4-methyl-pentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-azanyl-2-oxidanylidene-ethyl)-18-(3-azanylpropyl)-15-[(2S)-butan-2-yl]-6-(2-hydroxy-2-oxoethyl)-9-(1H-imidazol-3-ium-4-ylmethyl)-2,5,8,11,14,17,20-heptakis(oxidanylidene)-12-(phenylmethyl)-4,7,10,13,16,19-hexaza-1-azoniacyclopentacos-21-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid" 
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