data_PRDCC_000901
# 
_chem_comp.id                                    PRD_000901 
_chem_comp.name                                  "thiomuracin A derivative" 
_chem_comp.formula                               "C53 H54 N13 O9 S6" 
_chem_comp.formula_weight                        1209.468 
_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_000901 C1  C1  C 0 1 N N S -51.095 23.480 10.146 ? ? ? SER 1  CA   polymer 1 1 1   ? ? ? 
PRD_000901 C2  C2  C 0 1 N N N -51.327 24.193 8.917  ? ? ? SER 1  C    polymer 1 1 2   ? ? ? 
PRD_000901 C3  C3  C 0 1 N N N -51.959 23.727 11.276 ? ? ? SER 1  CB   polymer 1 1 3   ? ? ? 
PRD_000901 N1  N1  N 0 1 N N N -51.225 23.683 7.686  ? ? ? BB9 2  N    polymer 1 1 4   ? ? ? 
PRD_000901 C4  C4  C 0 1 N N N -51.499 24.603 6.637  ? ? ? BB9 2  CA   polymer 1 1 5   ? ? ? 
PRD_000901 C5  C5  C 0 1 N N N -51.444 24.303 5.197  ? ? ? BB9 2  C    polymer 1 1 6   ? ? ? 
PRD_000901 O1  O1  O 0 1 N N N -51.788 25.075 4.328  ? ? ? BB9 2  O    polymer 1 1 7   ? ? ? 
PRD_000901 C6  C6  C 0 1 N N N -51.819 25.838 7.147  ? ? ? BB9 2  CB   polymer 1 1 8   ? ? ? 
PRD_000901 S1  S1  S 0 1 N N N -51.783 25.887 8.894  ? ? ? BB9 2  SG   polymer 1 1 9   ? ? ? 
PRD_000901 N2  N2  N 0 1 N N N -50.907 23.093 4.958  ? ? ? ASN 3  N    polymer 1 1 10  ? ? ? 
PRD_000901 C7  C7  C 0 1 N N S -50.594 22.424 3.698  ? ? ? ASN 3  CA   polymer 1 1 11  ? ? ? 
PRD_000901 C8  C8  C 0 1 N N N -51.742 21.615 3.204  ? ? ? ASN 3  C    polymer 1 1 12  ? ? ? 
PRD_000901 C9  C9  C 0 1 N N N -49.300 21.647 3.686  ? ? ? ASN 3  CB   polymer 1 1 13  ? ? ? 
PRD_000901 C10 C10 C 0 1 N N N -49.098 20.441 4.562  ? ? ? ASN 3  CG   polymer 1 1 14  ? ? ? 
PRD_000901 O2  O2  O 0 1 N N N -49.962 20.080 5.354  ? ? ? ASN 3  OD1  polymer 1 1 15  ? ? ? 
PRD_000901 N3  N3  N 0 1 N N N -47.957 19.769 4.456  ? ? ? ASN 3  ND2  polymer 1 1 16  ? ? ? 
PRD_000901 N4  N4  N 0 1 N N N -51.591 20.747 2.243  ? ? ? BB6 4  N    polymer 1 1 17  ? ? ? 
PRD_000901 C11 C11 C 0 1 N N N -52.735 20.084 1.884  ? ? ? BB6 4  CA   polymer 1 1 18  ? ? ? 
PRD_000901 C12 C12 C 0 1 N N N -52.756 19.046 0.804  ? ? ? BB6 4  C    polymer 1 1 19  ? ? ? 
PRD_000901 O3  O3  O 0 1 N N N -53.639 18.182 0.689  ? ? ? BB6 4  O    polymer 1 1 20  ? ? ? 
PRD_000901 C13 C13 C 0 1 N N N -53.869 20.458 2.615  ? ? ? BB6 4  CB   polymer 1 1 21  ? ? ? 
PRD_000901 S2  S2  S 0 1 N N N -53.410 21.701 3.789  ? ? ? BB6 4  SG   polymer 1 1 22  ? ? ? 
PRD_000901 C14 C14 C 0 1 N N N -55.273 20.018 2.572  ? ? ? BB6 4  CD   polymer 1 1 23  ? ? ? 
PRD_000901 N5  N5  N 0 1 N N N -51.693 19.110 -0.024 ? ? ? BB8 5  N    polymer 1 1 24  ? ? ? 
PRD_000901 C15 C15 C 0 1 N N S -51.235 18.095 -0.997 ? ? ? BB8 5  CA   polymer 1 1 25  ? ? ? 
PRD_000901 C16 C16 C 0 1 N N N -49.752 18.015 -0.935 ? ? ? BB8 5  C    polymer 1 1 26  ? ? ? 
PRD_000901 C17 C17 C 0 1 N N S -51.776 18.386 -2.471 ? ? ? BB8 5  CB   polymer 1 1 27  ? ? ? 
PRD_000901 O4  O4  O 0 1 N N N -51.383 17.288 -3.296 ? ? ? BB8 5  OB   polymer 1 1 28  ? ? ? 
PRD_000901 C18 C18 C 0 1 Y N N -51.328 19.729 -3.067 ? ? ? BB8 5  CG   polymer 1 1 29  ? ? ? 
PRD_000901 C19 C19 C 0 1 Y N N -50.083 19.860 -3.771 ? ? ? BB8 5  CD1  polymer 1 1 30  ? ? ? 
PRD_000901 C20 C20 C 0 1 Y N N -49.682 21.112 -4.319 ? ? ? BB8 5  CE1  polymer 1 1 31  ? ? ? 
PRD_000901 C21 C21 C 0 1 Y N N -50.517 22.237 -4.171 ? ? ? BB8 5  CZ   polymer 1 1 32  ? ? ? 
PRD_000901 C22 C22 C 0 1 Y N N -51.778 22.155 -3.473 ? ? ? BB8 5  CE2  polymer 1 1 33  ? ? ? 
PRD_000901 C23 C23 C 0 1 Y N N -52.197 20.897 -2.910 ? ? ? BB8 5  CD2  polymer 1 1 34  ? ? ? 
PRD_000901 N6  N6  N 0 1 N N N -48.934 19.054 -0.666 ? ? ? BB9 6  N    polymer 1 1 35  ? ? ? 
PRD_000901 C24 C24 C 0 1 N N N -47.577 18.711 -0.679 ? ? ? BB9 6  CA   polymer 1 1 36  ? ? ? 
PRD_000901 C25 C25 C 0 1 N N N -46.503 19.688 -0.407 ? ? ? BB9 6  C    polymer 1 1 37  ? ? ? 
PRD_000901 O5  O5  O 0 1 N N N -45.304 19.353 -0.367 ? ? ? BB9 6  O    polymer 1 1 38  ? ? ? 
PRD_000901 C26 C26 C 0 1 N N N -47.393 17.369 -0.969 ? ? ? BB9 6  CB   polymer 1 1 39  ? ? ? 
PRD_000901 S3  S3  S 0 1 N N N -48.870 16.517 -1.229 ? ? ? BB9 6  SG   polymer 1 1 40  ? ? ? 
PRD_000901 N7  N7  N 0 1 N N N -46.940 20.939 -0.194 ? ? ? TYR 7  N    polymer 1 1 41  ? ? ? 
PRD_000901 C27 C27 C 0 1 N N S -46.172 22.126 0.125  ? ? ? TYR 7  CA   polymer 1 1 42  ? ? ? 
PRD_000901 C28 C28 C 0 1 N N N -45.947 22.191 1.683  ? ? ? TYR 7  C    polymer 1 1 43  ? ? ? 
PRD_000901 O6  O6  O 0 1 N N N -46.671 21.508 2.367  ? ? ? TYR 7  O    polymer 1 1 44  ? ? ? 
PRD_000901 C29 C29 C 0 1 N N N -46.859 23.422 -0.477 ? ? ? TYR 7  CB   polymer 1 1 45  ? ? ? 
PRD_000901 C30 C30 C 0 1 Y N N -48.271 23.693 -0.028 ? ? ? TYR 7  CG   polymer 1 1 46  ? ? ? 
PRD_000901 C31 C31 C 0 1 Y N N -49.378 22.877 -0.490 ? ? ? TYR 7  CD1  polymer 1 1 47  ? ? ? 
PRD_000901 C32 C32 C 0 1 Y N N -48.472 24.809 0.875  ? ? ? TYR 7  CD2  polymer 1 1 48  ? ? ? 
PRD_000901 C33 C33 C 0 1 Y N N -50.704 23.174 -0.048 ? ? ? TYR 7  CE1  polymer 1 1 49  ? ? ? 
PRD_000901 C34 C34 C 0 1 Y N N -49.836 25.058 1.283  ? ? ? TYR 7  CE2  polymer 1 1 50  ? ? ? 
PRD_000901 C35 C35 C 0 1 Y N N -50.933 24.277 0.845  ? ? ? TYR 7  CZ   polymer 1 1 51  ? ? ? 
PRD_000901 O7  O7  O 0 1 N N N -52.166 24.583 1.282  ? ? ? TYR 7  OH   polymer 1 1 52  ? ? ? 
PRD_000901 N8  N8  N 0 1 N N N -44.987 22.914 2.249  ? ? ? 05N 8  N    polymer 1 1 53  ? ? ? 
PRD_000901 C36 C36 C 0 1 N N S -44.652 23.019 3.685  ? ? ? 05N 8  CA   polymer 1 1 54  ? ? ? 
PRD_000901 C37 C37 C 0 1 N N R -43.467 23.926 3.828  ? ? ? 05N 8  C20  polymer 1 1 55  ? ? ? 
PRD_000901 C38 C38 C 0 1 N N R -42.825 23.858 2.445  ? ? ? 05N 8  C21  polymer 1 1 56  ? ? ? 
PRD_000901 C39 C39 C 0 1 N N N -45.767 23.487 4.593  ? ? ? 05N 8  C    polymer 1 1 57  ? ? ? 
PRD_000901 O8  O8  O 0 1 N N N -42.014 22.703 2.297  ? ? ? 05N 8  O9   polymer 1 1 58  ? ? ? 
PRD_000901 C40 C40 C 0 1 N N N -44.011 23.775 1.531  ? ? ? 05N 8  C52  polymer 1 1 59  ? ? ? 
PRD_000901 C41 C41 C 0 1 N N N -42.504 23.466 5.002  ? ? ? 05N 8  C53  polymer 1 1 60  ? ? ? 
PRD_000901 N9  N9  N 0 1 N N N -46.214 22.710 5.530  ? ? ? BB9 9  N    polymer 1 1 61  ? ? ? 
PRD_000901 C42 C42 C 0 1 N N N -47.189 23.313 6.299  ? ? ? BB9 9  CA   polymer 1 1 62  ? ? ? 
PRD_000901 C43 C43 C 0 1 N N N -47.780 22.598 7.398  ? ? ? BB9 9  C    polymer 1 1 63  ? ? ? 
PRD_000901 C44 C44 C 0 1 N N N -47.466 24.600 5.886  ? ? ? BB9 9  CB   polymer 1 1 64  ? ? ? 
PRD_000901 S4  S4  S 0 1 N N N -46.525 25.078 4.517  ? ? ? BB9 9  SG   polymer 1 1 65  ? ? ? 
PRD_000901 N10 N10 N 0 1 N N N -48.677 23.095 8.241  ? ? ? BB9 10 N    polymer 1 1 66  ? ? ? 
PRD_000901 C45 C45 C 0 1 N N N -49.082 22.170 9.256  ? ? ? BB9 10 CA   polymer 1 1 67  ? ? ? 
PRD_000901 C46 C46 C 0 1 N N N -50.046 22.536 10.292 ? ? ? BB9 10 C    polymer 1 1 68  ? ? ? 
PRD_000901 C47 C47 C 0 1 N N N -48.455 20.983 9.102  ? ? ? BB9 10 CB   polymer 1 1 69  ? ? ? 
PRD_000901 S5  S5  S 0 1 N N N -47.362 20.945 7.753  ? ? ? BB9 10 SG   polymer 1 1 70  ? ? ? 
PRD_000901 N11 N11 N 0 1 N N N -49.842 21.861 11.439 ? ? ? MH6 11 N    polymer 1 1 71  ? ? ? 
PRD_000901 C48 C48 C 0 1 N N N -50.642 22.063 12.509 ? ? ? MH6 11 CA   polymer 1 1 72  ? ? ? 
PRD_000901 C49 C49 C 0 1 N N N -50.385 21.256 13.685 ? ? ? MH6 11 C    polymer 1 1 73  ? ? ? 
PRD_000901 C50 C50 C 0 1 N N N -51.722 22.996 12.478 ? ? ? MH6 11 CB   polymer 1 1 74  ? ? ? 
PRD_000901 N12 N12 N 0 1 N N N -51.211 21.027 14.687 ? ? ? BB9 12 N    polymer 1 1 75  ? ? ? 
PRD_000901 C51 C51 C 0 1 N N N -50.708 20.166 15.701 ? ? ? BB9 12 CA   polymer 1 1 76  ? ? ? 
PRD_000901 C52 C52 C 0 1 N N N -51.493 19.776 16.918 ? ? ? BB9 12 C    polymer 1 1 77  ? ? ? 
PRD_000901 O9  O9  O 0 1 N N N -51.085 19.030 17.795 ? ? ? BB9 12 O    polymer 1 1 78  ? ? ? 
PRD_000901 C53 C53 C 0 1 N N N -49.411 19.729 15.418 ? ? ? BB9 12 CB   polymer 1 1 79  ? ? ? 
PRD_000901 S6  S6  S 0 1 N N N -48.849 20.400 13.891 ? ? ? BB9 12 SG   polymer 1 1 80  ? ? ? 
PRD_000901 N13 N13 N 0 1 N N N -52.709 20.309 16.962 ? ? ? NH2 13 N    polymer 1 1 81  ? ? ? 
PRD_000901 H1  H1  H 0 1 N N N -50.422 24.281 10.485 ? ? ? SER 1  HA   polymer 1 1 82  ? ? ? 
PRD_000901 H2  H2  H 0 1 N N N -51.876 24.796 11.523 ? ? ? SER 1  HB2  polymer 1 1 83  ? ? ? 
PRD_000901 H3  H3  H 0 1 N N N -52.987 23.503 10.956 ? ? ? SER 1  HB3  polymer 1 1 84  ? ? ? 
PRD_000901 H4  H4  H 0 1 N N N -51.870 22.922 7.610  ? ? ? BB9 2  H    polymer 1 1 85  ? ? ? 
PRD_000901 H5  H5  H 0 1 N N N -52.067 26.690 6.532  ? ? ? BB9 2  HB   polymer 1 1 86  ? ? ? 
PRD_000901 H6  H6  H 0 1 N N N -50.686 22.565 5.778  ? ? ? ASN 3  H    polymer 1 1 87  ? ? ? 
PRD_000901 H7  H7  H 0 1 N N N -50.458 23.226 2.958  ? ? ? ASN 3  HA   polymer 1 1 88  ? ? ? 
PRD_000901 H8  H8  H 0 1 N N N -49.152 21.306 2.651  ? ? ? ASN 3  HB2  polymer 1 1 89  ? ? ? 
PRD_000901 H9  H9  H 0 1 N N N -48.507 22.361 3.954  ? ? ? ASN 3  HB3  polymer 1 1 90  ? ? ? 
PRD_000901 H10 H10 H 0 0 N N N -47.797 18.962 5.025  ? ? ? ASN 3  HD21 polymer 1 1 91  ? ? ? 
PRD_000901 H11 H11 H 0 0 N N N -47.258 20.070 3.808  ? ? ? ASN 3  HD22 polymer 1 1 92  ? ? ? 
PRD_000901 H12 H12 H 0 1 N N N -50.918 20.069 2.539  ? ? ? BB6 4  H2   polymer 1 1 93  ? ? ? 
PRD_000901 H13 H13 H 0 0 N N N -55.854 20.568 3.327  ? ? ? BB6 4  HD1C polymer 1 1 94  ? ? ? 
PRD_000901 H14 H14 H 0 0 N N N -55.689 20.217 1.573  ? ? ? BB6 4  HD2C polymer 1 1 95  ? ? ? 
PRD_000901 H15 H15 H 0 0 N N N -55.326 18.940 2.783  ? ? ? BB6 4  HD3C polymer 1 1 96  ? ? ? 
PRD_000901 H16 H16 H 0 1 N N N -51.148 19.947 0.026  ? ? ? BB8 5  H2   polymer 1 1 97  ? ? ? 
PRD_000901 H17 H17 H 0 1 N N N -51.643 17.119 -0.695 ? ? ? BB8 5  HA   polymer 1 1 98  ? ? ? 
PRD_000901 H18 H18 H 0 1 N N N -52.874 18.405 -2.407 ? ? ? BB8 5  HB   polymer 1 1 99  ? ? ? 
PRD_000901 H19 H19 H 0 1 N N N -51.691 17.432 -4.183 ? ? ? BB8 5  HC   polymer 1 1 100 ? ? ? 
PRD_000901 H20 H20 H 0 1 N N N -49.443 18.998 -3.886 ? ? ? BB8 5  HD1  polymer 1 1 101 ? ? ? 
PRD_000901 H21 H21 H 0 1 N N N -53.135 20.817 -2.381 ? ? ? BB8 5  HD2  polymer 1 1 102 ? ? ? 
PRD_000901 H22 H22 H 0 1 N N N -48.743 21.198 -4.845 ? ? ? BB8 5  HE1  polymer 1 1 103 ? ? ? 
PRD_000901 H23 H23 H 0 1 N N N -50.206 23.183 -4.590 ? ? ? BB8 5  HZ   polymer 1 1 104 ? ? ? 
PRD_000901 H24 H24 H 0 1 N N N -52.403 23.030 -3.374 ? ? ? BB8 5  HE2  polymer 1 1 105 ? ? ? 
PRD_000901 H25 H25 H 0 1 N N N -49.162 19.411 0.240  ? ? ? BB9 6  H    polymer 1 1 106 ? ? ? 
PRD_000901 H26 H26 H 0 1 N N N -46.421 16.902 -1.027 ? ? ? BB9 6  HB   polymer 1 1 107 ? ? ? 
PRD_000901 H27 H27 H 0 1 N N N -47.929 21.070 -0.265 ? ? ? TYR 7  H    polymer 1 1 108 ? ? ? 
PRD_000901 H28 H28 H 0 1 N N N -45.180 22.040 -0.343 ? ? ? TYR 7  HA   polymer 1 1 109 ? ? ? 
PRD_000901 H29 H29 H 0 1 N N N -46.244 24.290 -0.195 ? ? ? TYR 7  HB2  polymer 1 1 110 ? ? ? 
PRD_000901 H30 H30 H 0 1 N N N -46.868 23.319 -1.572 ? ? ? TYR 7  HB3  polymer 1 1 111 ? ? ? 
PRD_000901 H31 H31 H 0 1 N N N -49.201 22.051 -1.163 ? ? ? TYR 7  HD1  polymer 1 1 112 ? ? ? 
PRD_000901 H32 H32 H 0 1 N N N -47.651 25.418 1.222  ? ? ? TYR 7  HD2  polymer 1 1 113 ? ? ? 
PRD_000901 H33 H33 H 0 1 N N N -51.534 22.570 -0.385 ? ? ? TYR 7  HE1  polymer 1 1 114 ? ? ? 
PRD_000901 H34 H34 H 0 1 N N N -50.028 25.881 1.956  ? ? ? TYR 7  HE2  polymer 1 1 115 ? ? ? 
PRD_000901 H35 H35 H 0 1 N N N -52.120 25.336 1.859  ? ? ? TYR 7  HH   polymer 1 1 116 ? ? ? 
PRD_000901 H36 H36 H 0 1 N N N -44.346 22.020 4.031  ? ? ? 05N 8  HA   polymer 1 1 117 ? ? ? 
PRD_000901 H37 H37 H 0 1 N N N -43.803 24.954 4.028  ? ? ? 05N 8  H16  polymer 1 1 118 ? ? ? 
PRD_000901 H38 H38 H 0 1 N N N -42.256 24.779 2.250  ? ? ? 05N 8  H17  polymer 1 1 119 ? ? ? 
PRD_000901 H39 H39 H 0 1 N N N -41.632 22.693 1.427  ? ? ? 05N 8  H40  polymer 1 1 120 ? ? ? 
PRD_000901 H40 H40 H 0 1 N N N -43.728 23.321 0.570  ? ? ? 05N 8  H41  polymer 1 1 121 ? ? ? 
PRD_000901 H41 H41 H 0 1 N N N -44.434 24.775 1.354  ? ? ? 05N 8  H42  polymer 1 1 122 ? ? ? 
PRD_000901 H42 H42 H 0 1 N N N -41.652 24.158 5.070  ? ? ? 05N 8  H43  polymer 1 1 123 ? ? ? 
PRD_000901 H43 H43 H 0 1 N N N -43.057 23.471 5.953  ? ? ? 05N 8  H44  polymer 1 1 124 ? ? ? 
PRD_000901 H44 H44 H 0 1 N N N -42.136 22.450 4.797  ? ? ? 05N 8  H45  polymer 1 1 125 ? ? ? 
PRD_000901 H45 H45 H 0 1 N N N -45.452 22.453 6.124  ? ? ? BB9 9  H    polymer 1 1 126 ? ? ? 
PRD_000901 H46 H46 H 0 1 N N N -48.192 25.239 6.366  ? ? ? BB9 9  HB   polymer 1 1 127 ? ? ? 
PRD_000901 H47 H47 H 0 1 N N N -49.486 23.366 7.719  ? ? ? BB9 10 H    polymer 1 1 128 ? ? ? 
PRD_000901 H48 H48 H 0 1 N N N -48.618 20.139 9.755  ? ? ? BB9 10 HB   polymer 1 1 129 ? ? ? 
PRD_000901 H49 H49 H 0 1 N N N -52.641 22.435 12.703 ? ? ? MH6 11 HB2  polymer 1 1 130 ? ? ? 
PRD_000901 H50 H50 H 0 1 N N N -51.537 23.732 13.274 ? ? ? MH6 11 HB3  polymer 1 1 131 ? ? ? 
PRD_000901 H51 H51 H 0 1 N N N -52.042 20.614 14.315 ? ? ? BB9 12 H    polymer 1 1 132 ? ? ? 
PRD_000901 H52 H52 H 0 1 N N N -48.833 19.070 16.049 ? ? ? BB9 12 HB   polymer 1 1 133 ? ? ? 
PRD_000901 H53 H53 H 0 1 N N N -53.318 20.103 17.728 ? ? ? NH2 13 HN1  polymer 1 1 134 ? ? ? 
PRD_000901 H54 H54 H 0 1 N N N -53.015 20.916 16.229 ? ? ? NH2 13 HN2  polymer 1 1 135 ? ? ? 
# 
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_000901 C1  C2  SING N N 1   
PRD_000901 C1  C3  SING N N 2   
PRD_000901 C1  H1  SING N N 3   
PRD_000901 C3  H2  SING N N 4   
PRD_000901 C3  H3  SING N N 5   
PRD_000901 N1  C4  SING N N 6   
PRD_000901 C4  C5  SING N N 7   
PRD_000901 C4  C6  DOUB N N 8   
PRD_000901 C5  O1  DOUB N N 9   
PRD_000901 C6  S1  SING N N 10  
PRD_000901 N1  H4  SING N N 11  
PRD_000901 C6  H5  SING N N 12  
PRD_000901 N2  C7  SING N N 13  
PRD_000901 N2  H6  SING N N 14  
PRD_000901 C7  C8  SING N N 15  
PRD_000901 C7  C9  SING N N 16  
PRD_000901 C7  H7  SING N N 17  
PRD_000901 C9  C10 SING N N 18  
PRD_000901 C9  H8  SING N N 19  
PRD_000901 C9  H9  SING N N 20  
PRD_000901 C10 O2  DOUB N N 21  
PRD_000901 C10 N3  SING N N 22  
PRD_000901 N3  H10 SING N N 23  
PRD_000901 N3  H11 SING N N 24  
PRD_000901 N4  C11 SING N N 25  
PRD_000901 C11 C12 SING N N 26  
PRD_000901 C11 C13 DOUB N N 27  
PRD_000901 C12 O3  DOUB N N 28  
PRD_000901 C13 S2  SING N N 29  
PRD_000901 C13 C14 SING N N 30  
PRD_000901 N4  H12 SING N N 31  
PRD_000901 C14 H13 SING N N 32  
PRD_000901 C14 H14 SING N N 33  
PRD_000901 C14 H15 SING N N 34  
PRD_000901 N5  C15 SING N N 35  
PRD_000901 C15 C16 SING N N 36  
PRD_000901 C15 C17 SING N N 37  
PRD_000901 C17 O4  SING N N 38  
PRD_000901 C17 C18 SING N N 39  
PRD_000901 C18 C19 SING Y N 40  
PRD_000901 C18 C23 DOUB Y N 41  
PRD_000901 C19 C20 DOUB Y N 42  
PRD_000901 C20 C21 SING Y N 43  
PRD_000901 C21 C22 DOUB Y N 44  
PRD_000901 C22 C23 SING Y N 45  
PRD_000901 N5  H16 SING N N 46  
PRD_000901 C15 H17 SING N N 47  
PRD_000901 C17 H18 SING N N 48  
PRD_000901 O4  H19 SING N N 49  
PRD_000901 C19 H20 SING N N 50  
PRD_000901 C23 H21 SING N N 51  
PRD_000901 C20 H22 SING N N 52  
PRD_000901 C21 H23 SING N N 53  
PRD_000901 C22 H24 SING N N 54  
PRD_000901 N6  C24 SING N N 55  
PRD_000901 C24 C25 SING N N 56  
PRD_000901 C24 C26 DOUB N N 57  
PRD_000901 C25 O5  DOUB N N 58  
PRD_000901 C26 S3  SING N N 59  
PRD_000901 N6  H25 SING N N 60  
PRD_000901 C26 H26 SING N N 61  
PRD_000901 N7  C27 SING N N 62  
PRD_000901 N7  H27 SING N N 63  
PRD_000901 C27 C28 SING N N 64  
PRD_000901 C27 C29 SING N N 65  
PRD_000901 C27 H28 SING N N 66  
PRD_000901 C28 O6  DOUB N N 67  
PRD_000901 C29 C30 SING N N 68  
PRD_000901 C29 H29 SING N N 69  
PRD_000901 C29 H30 SING N N 70  
PRD_000901 C30 C31 DOUB Y N 71  
PRD_000901 C30 C32 SING Y N 72  
PRD_000901 C31 C33 SING Y N 73  
PRD_000901 C31 H31 SING N N 74  
PRD_000901 C32 C34 DOUB Y N 75  
PRD_000901 C32 H32 SING N N 76  
PRD_000901 C33 C35 DOUB Y N 77  
PRD_000901 C33 H33 SING N N 78  
PRD_000901 C34 C35 SING Y N 79  
PRD_000901 C34 H34 SING N N 80  
PRD_000901 C35 O7  SING N N 81  
PRD_000901 O7  H35 SING N N 82  
PRD_000901 N8  C36 SING N N 83  
PRD_000901 C36 C37 SING N N 84  
PRD_000901 C36 C39 SING N N 85  
PRD_000901 C36 H36 SING N N 86  
PRD_000901 C37 C41 SING N N 87  
PRD_000901 C37 H37 SING N N 88  
PRD_000901 C38 C37 SING N N 89  
PRD_000901 C38 H38 SING N N 90  
PRD_000901 O8  C38 SING N N 91  
PRD_000901 O8  H39 SING N N 92  
PRD_000901 C40 N8  SING N N 93  
PRD_000901 C40 C38 SING N N 94  
PRD_000901 C40 H40 SING N N 95  
PRD_000901 C40 H41 SING N N 96  
PRD_000901 C41 H42 SING N N 97  
PRD_000901 C41 H43 SING N N 98  
PRD_000901 C41 H44 SING N N 99  
PRD_000901 N9  C42 SING N N 100 
PRD_000901 C42 C43 SING N N 101 
PRD_000901 C42 C44 DOUB N N 102 
PRD_000901 C44 S4  SING N N 103 
PRD_000901 N9  H45 SING N N 104 
PRD_000901 C44 H46 SING N N 105 
PRD_000901 N10 C45 SING N N 106 
PRD_000901 C45 C46 SING N N 107 
PRD_000901 C45 C47 DOUB N N 108 
PRD_000901 C47 S5  SING N N 109 
PRD_000901 N10 H47 SING N N 110 
PRD_000901 C47 H48 SING N N 111 
PRD_000901 N11 C48 DOUB N N 112 
PRD_000901 C48 C49 SING N N 113 
PRD_000901 C48 C50 SING N N 114 
PRD_000901 C50 H49 SING N N 115 
PRD_000901 C50 H50 SING N N 116 
PRD_000901 N12 C51 SING N N 117 
PRD_000901 C51 C52 SING N N 118 
PRD_000901 C51 C53 DOUB N N 119 
PRD_000901 C52 O9  DOUB N N 120 
PRD_000901 C53 S6  SING N N 121 
PRD_000901 N12 H51 SING N N 122 
PRD_000901 C53 H52 SING N N 123 
PRD_000901 N13 H53 SING N N 124 
PRD_000901 N13 H54 SING N N 125 
PRD_000901 C1  C46 SING N N 126 
PRD_000901 C2  N1  SING N N 127 
PRD_000901 C2  S1  SING N N 128 
PRD_000901 C3  C50 SING N N 129 
PRD_000901 C5  N2  SING N N 130 
PRD_000901 C8  N4  SING N N 131 
PRD_000901 C8  S2  SING N N 132 
PRD_000901 C12 N5  SING N N 133 
PRD_000901 C16 S3  SING N N 134 
PRD_000901 C16 N6  SING N N 135 
PRD_000901 C25 N7  SING N N 136 
PRD_000901 C28 N8  SING N N 137 
PRD_000901 C39 N9  SING N N 138 
PRD_000901 C39 S4  SING N N 139 
PRD_000901 C43 N10 SING N N 140 
PRD_000901 C43 S5  SING N N 141 
PRD_000901 C46 N11 SING N N 142 
PRD_000901 C49 N12 SING N N 143 
PRD_000901 C49 S6  SING N N 144 
PRD_000901 C52 N13 SING N N 145 
# 
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_000901 SMILES           ACDLabs              12.01 "O=C(N)C=1NC(SC=1)C8=NC7C=2NC(SC=2)C=3NC(SC=3)C%11N(C(=O)C(NC(=O)C=4NC(SC=4)C(NC(=O)C5=C(SC(N5)C(NC(=O)C6=CSC(N6)C7CC8)CC(=O)N)C)C(O)c9ccccc9)Cc%10ccc(O)cc%10)CC(O)C%11C"                                                                                                                                                                                                                                                                                                                   
PRD_000901 InChI            InChI                1.03  "InChI=1S/C53H61N13O9S6/c1-22-36(68)16-66-41(22)52-63-35(21-80-52)49-59-31(17-77-49)39-27(12-13-28(56-39)48-60-32(18-78-48)43(55)71)47-61-33(19-76-47)44(72)57-29(15-37(54)69)50-65-38(23(2)81-50)46(74)64-40(42(70)25-6-4-3-5-7-25)51-62-34(20-79-51)45(73)58-30(53(66)75)14-24-8-10-26(67)11-9-24/h3-11,17-22,27,29-30,36,39-42,47-52,59-63,65,67-68,70H,12-16H2,1-2H3,(H2,54,69)(H2,55,71)(H,57,72)(H,58,73)(H,64,74)/t22-,27-,29-,30-,36-,39?,40-,41-,42+,47?,48?,49?,50?,51?,52?/m0/s1" 
PRD_000901 InChIKey         InChI                1.03  ATGGYSUQKGVIJU-CHAJGHGESA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                  
PRD_000901 SMILES_CANONICAL CACTVS               3.370 "C[C@H]1[C@@H](O)CN2[C@@H]1[C]3NC(=CS3)[C]4NC(=CS4)[C]5N=C(CC[C@@H]5[C]6NC(=CS6)C(=O)N[C@@H](CC(N)=O)[C]7NC(=C(C)S7)C(=O)N[C@H]([C]8NC(=CS8)C(=O)N[C@@H](Cc9ccc(O)cc9)C2=O)[C@H](O)c%10ccccc%10)[C]%11NC(=CS%11)C(N)=O"                                                                                                                                                                                                                                                                      
PRD_000901 SMILES           CACTVS               3.370 "C[CH]1[CH](O)CN2[CH]1[C]3NC(=CS3)[C]4NC(=CS4)[C]5N=C(CC[CH]5[C]6NC(=CS6)C(=O)N[CH](CC(N)=O)[C]7NC(=C(C)S7)C(=O)N[CH]([C]8NC(=CS8)C(=O)N[CH](Cc9ccc(O)cc9)C2=O)[CH](O)c%10ccccc%10)[C]%11NC(=CS%11)C(N)=O"                                                                                                                                                                                                                                                                                   
PRD_000901 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1[C@H](CN2[C@@H]1[C]3NC(=CS3)[C]4NC(=CS4)[C]5[C@H](CCC(=N5)[C]6NC(=CS6)C(=O)N)[C]7NC(=CS7)C(=O)N[C@H]([C]8NC(=C(S8)C)C(=O)N[C@H]([C]9NC(=CS9)C(=O)N[C@H](C2=O)Cc1ccc(cc1)O)[C@@H](c1ccccc1)O)CC(=O)N)O"                                                                                                                                                                                                                                                                               
PRD_000901 SMILES           "OpenEye OEToolkits" 1.7.6 "CC1C(CN2C1[C]3NC(=CS3)[C]4NC(=CS4)[C]5C(CCC(=N5)[C]6NC(=CS6)C(=O)N)[C]7NC(=CS7)C(=O)NC([C]8NC(=C(S8)C)C(=O)NC([C]9NC(=CS9)C(=O)NC(C2=O)Cc1ccc(cc1)O)C(c1ccccc1)O)CC(=O)N)O"                                                                                                                                                                                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           PRD_000901 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "(2S)-2-{(1R,5S,6S,7R,8R,12S,18R,19S,25R,26S,32R,33S,38R)-26-(2-amino-2-oxoethyl)-8-hydroxy-12-(4-hydroxybenzyl)-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decaazaoctacyclo[37.2.1.1~2,5~.1~15,18~.1~22,25~.1~29,32~.0~6,10~.0~33,38~]hexatetraconta-2,15,22,29,36,39-hexaen-36-yl}-2,3-dihydro-1,3-thiazole-4-carboxamide (non-preferred name)" 
# 
