data_DMY # _chem_comp.id DMY _chem_comp.name "DISTAMYCIN A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C22 H27 N9 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "DISTAMYCIN; STALLIMYCIN" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 481.508 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DMY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 217D _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal DMY C1 C1 C 0 1 N N N 10.426 -3.194 19.552 -1.576 -0.244 9.706 C1 DMY 1 DMY O1 O1 O 0 1 N N N 11.033 -3.535 20.574 -2.291 -0.331 8.730 O1 DMY 2 DMY N1 N1 N 0 1 N N N 10.842 -2.385 18.562 -0.254 -0.027 9.556 N1 DMY 3 DMY C2 C2 C 0 1 Y N N 12.040 -1.777 18.485 0.295 0.099 8.267 C2 DMY 4 DMY C3 C3 C 0 1 Y N N 12.456 -0.954 17.441 -0.407 0.022 7.057 C3 DMY 5 DMY C4 C4 C 0 1 Y N N 13.747 -0.534 17.674 0.508 0.205 6.043 C4 DMY 6 DMY N2 N2 N 0 1 Y N N 14.158 -1.084 18.850 1.743 0.381 6.623 N2 DMY 7 DMY C5 C5 C 0 1 Y N N 13.163 -1.829 19.365 1.604 0.319 7.973 C5 DMY 8 DMY C6 C6 C 0 1 N N N 15.517 -0.993 19.543 3.000 0.606 5.904 C6 DMY 9 DMY C7 C7 C 0 1 N N N 14.589 0.260 16.806 0.219 0.204 4.605 C7 DMY 10 DMY O2 O2 O 0 1 N N N 15.810 0.253 16.903 1.130 0.280 3.801 O2 DMY 11 DMY N3 N3 N 0 1 N N N 13.899 1.035 15.923 -1.054 0.118 4.173 N3 DMY 12 DMY C8 C8 C 0 1 Y N N 14.493 1.745 14.929 -1.324 0.000 2.798 C8 DMY 13 DMY C9 C9 C 0 1 Y N N 13.842 2.565 14.016 -0.372 -0.033 1.768 C9 DMY 14 DMY C10 C10 C 0 1 Y N N 14.757 3.124 13.161 -1.063 -0.160 0.582 C10 DMY 15 DMY N4 N4 N 0 1 Y N N 15.977 2.647 13.490 -2.406 -0.192 0.881 N4 DMY 16 DMY C11 C11 C 0 1 Y N N 15.856 1.816 14.535 -2.554 -0.093 2.228 C11 DMY 17 DMY C12 C12 C 0 1 N N N 17.339 2.967 12.865 -3.495 -0.311 -0.090 C12 DMY 18 DMY C13 C13 C 0 1 N N N 14.495 3.963 12.013 -0.474 -0.240 -0.758 C13 DMY 19 DMY O3 O3 O 0 1 N N N 15.286 4.061 11.080 -1.193 -0.253 -1.740 O3 DMY 20 DMY N5 N5 N 0 1 N N N 13.321 4.657 12.093 0.864 -0.298 -0.903 N5 DMY 21 DMY C14 C14 C 0 1 Y N N 12.801 5.408 11.082 1.435 -0.258 -2.188 C14 DMY 22 DMY C15 C15 C 0 1 Y N N 11.625 6.140 11.134 0.736 -0.165 -3.400 C15 DMY 23 DMY C16 C16 C 0 1 Y N N 11.407 6.754 9.911 1.676 -0.152 -4.410 C16 DMY 24 DMY N6 N6 N 0 1 Y N N 12.412 6.390 9.079 2.918 -0.244 -3.825 N6 DMY 25 DMY C17 C17 C 0 1 Y N N 13.267 5.603 9.748 2.762 -0.308 -2.477 C17 DMY 26 DMY C18 C18 C 0 1 N N N 12.586 6.715 7.558 4.198 -0.270 -4.539 C18 DMY 27 DMY C19 C19 C 0 1 N N N 10.281 7.545 9.489 1.400 -0.062 -5.847 C19 DMY 28 DMY O4 O4 O 0 1 N N N 9.882 7.634 8.320 2.311 -0.155 -6.648 O4 DMY 29 DMY N7 N7 N 0 1 N N N 9.686 8.235 10.477 0.138 0.123 -6.281 N7 DMY 30 DMY C20 C20 C 0 1 N N N 8.517 9.077 10.244 -0.153 0.101 -7.716 C20 DMY 31 DMY C21 C21 C 0 1 N N N 7.214 8.320 10.206 -1.649 0.336 -7.936 C21 DMY 32 DMY C22 C22 C 0 1 N N N 6.035 9.213 9.857 -1.949 0.314 -9.413 C22 DMY 33 DMY N8 N8 N 0 1 N N N 5.744 9.542 8.598 -0.996 0.117 -10.264 N8 DMY 34 DMY N9 N9 N 0 1 N N N 5.292 9.675 10.860 -3.233 0.503 -9.854 N9 DMY 35 DMY H1 H1 H 0 1 N N N 9.423 -3.652 19.520 -1.998 -0.341 10.695 H1 DMY 36 DMY HN1 HN1 H 0 1 N N N 10.187 -2.216 17.797 0.317 0.042 10.337 HN1 DMY 37 DMY H3 H3 H 0 1 N N N 11.852 -0.676 16.560 -1.468 -0.145 6.941 H3 DMY 38 DMY H5 H5 H 0 1 N N N 13.250 -2.374 20.319 2.401 0.426 8.693 H5 DMY 39 DMY H61 1H6 H 0 1 N N N 15.853 -1.443 20.505 3.515 -0.344 5.766 H61 DMY 40 DMY H62 2H6 H 0 1 N N N 16.256 -1.338 18.783 2.788 1.049 4.931 H62 DMY 41 DMY H63 3H6 H 0 1 N N N 15.722 0.098 19.642 3.632 1.281 6.480 H63 DMY 42 DMY HN3 HN3 H 0 1 N N N 12.884 1.086 16.010 -1.784 0.137 4.811 HN3 DMY 43 DMY H9 H9 H 0 1 N N N 12.754 2.746 13.975 0.699 0.021 1.884 H9 DMY 44 DMY H11 H11 H 0 1 N N N 16.714 1.290 14.985 -3.495 -0.091 2.759 H11 DMY 45 DMY H121 1H12 H 0 0 N N N 18.346 2.573 13.136 -3.861 0.682 -0.350 H121 DMY 46 DMY H122 2H12 H 0 0 N N N 17.222 2.755 11.776 -3.128 -0.809 -0.988 H122 DMY 47 DMY H123 3H12 H 0 0 N N N 17.432 4.077 12.912 -4.307 -0.895 0.342 H123 DMY 48 DMY HN5 HN5 H 0 1 N N N 12.797 4.611 12.967 1.434 -0.368 -0.121 HN5 DMY 49 DMY H15 H15 H 0 1 N N N 10.964 6.221 12.013 -0.334 -0.107 -3.520 H15 DMY 50 DMY H17 H17 H 0 1 N N N 14.181 5.193 9.287 3.561 -0.385 -1.754 H17 DMY 51 DMY H181 1H18 H 0 0 N N N 13.413 6.415 6.873 4.418 -1.291 -4.852 H181 DMY 52 DMY H182 2H18 H 0 0 N N N 11.649 6.360 7.067 4.138 0.373 -5.416 H182 DMY 53 DMY H183 3H18 H 0 0 N N N 12.521 7.825 7.480 4.989 0.086 -3.879 H183 DMY 54 DMY HN7 HN7 H 0 1 N N N 10.117 8.120 11.394 -0.577 0.270 -5.643 HN7 DMY 55 DMY H201 1H20 H 0 0 N N N 8.470 9.898 10.996 0.414 0.887 -8.214 H201 DMY 56 DMY H202 2H20 H 0 0 N N N 8.647 9.679 9.314 0.127 -0.866 -8.130 H202 DMY 57 DMY H211 1H21 H 0 0 N N N 7.276 7.447 9.514 -2.217 -0.449 -7.438 H211 DMY 58 DMY H212 2H21 H 0 0 N N N 7.036 7.776 11.163 -1.930 1.304 -7.523 H212 DMY 59 DMY HN8 HN8 H 0 1 N N N 5.850 9.860 9.561 -1.189 0.103 -11.214 HN8 DMY 60 DMY HN91 1HN9 H 0 0 N N N 4.500 10.274 10.625 -3.426 0.489 -10.804 HN91 DMY 61 DMY HN92 2HN9 H 0 0 N N N 5.892 10.156 11.529 -3.948 0.650 -9.216 HN92 DMY 62 # # 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 DMY C1 O1 DOUB N N 1 DMY C1 N1 SING N N 2 DMY C1 H1 SING N N 3 DMY N1 C2 SING N N 4 DMY N1 HN1 SING N N 5 DMY C2 C3 SING Y N 6 DMY C2 C5 DOUB Y N 7 DMY C3 C4 DOUB Y N 8 DMY C3 H3 SING N N 9 DMY C4 N2 SING Y N 10 DMY C4 C7 SING N N 11 DMY N2 C5 SING Y N 12 DMY N2 C6 SING N N 13 DMY C5 H5 SING N N 14 DMY C6 H61 SING N N 15 DMY C6 H62 SING N N 16 DMY C6 H63 SING N N 17 DMY C7 O2 DOUB N N 18 DMY C7 N3 SING N N 19 DMY N3 C8 SING N N 20 DMY N3 HN3 SING N N 21 DMY C8 C9 SING Y N 22 DMY C8 C11 DOUB Y N 23 DMY C9 C10 DOUB Y N 24 DMY C9 H9 SING N N 25 DMY C10 N4 SING Y N 26 DMY C10 C13 SING N N 27 DMY N4 C11 SING Y N 28 DMY N4 C12 SING N N 29 DMY C11 H11 SING N N 30 DMY C12 H121 SING N N 31 DMY C12 H122 SING N N 32 DMY C12 H123 SING N N 33 DMY C13 O3 DOUB N N 34 DMY C13 N5 SING N N 35 DMY N5 C14 SING N N 36 DMY N5 HN5 SING N N 37 DMY C14 C15 SING Y N 38 DMY C14 C17 DOUB Y N 39 DMY C15 C16 DOUB Y N 40 DMY C15 H15 SING N N 41 DMY C16 N6 SING Y N 42 DMY C16 C19 SING N N 43 DMY N6 C17 SING Y N 44 DMY N6 C18 SING N N 45 DMY C17 H17 SING N N 46 DMY C18 H181 SING N N 47 DMY C18 H182 SING N N 48 DMY C18 H183 SING N N 49 DMY C19 O4 DOUB N N 50 DMY C19 N7 SING N N 51 DMY N7 C20 SING N N 52 DMY N7 HN7 SING N N 53 DMY C20 C21 SING N N 54 DMY C20 H201 SING N N 55 DMY C20 H202 SING N N 56 DMY C21 C22 SING N N 57 DMY C21 H211 SING N N 58 DMY C21 H212 SING N N 59 DMY C22 N8 DOUB N N 60 DMY C22 N9 SING N N 61 DMY N8 HN8 SING N N 62 DMY N9 HN91 SING N N 63 DMY N9 HN92 SING N N 64 # # 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 DMY SMILES ACDLabs 10.04 "O=C(Nc1cc(C(=O)NCCC(=[N@H])N)n(c1)C)c3cc(NC(=O)c2cc(NC=O)cn2C)cn3C" DMY SMILES_CANONICAL CACTVS 3.341 "Cn1cc(NC=O)cc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O)NCCC(N)=N" DMY SMILES CACTVS 3.341 "Cn1cc(NC=O)cc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O)NCCC(N)=N" DMY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)NCCC(=N)N)NC=O" DMY SMILES "OpenEye OEToolkits" 1.5.0 "Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)NCCC(=N)N)NC=O" DMY InChI InChI 1.03 "InChI=1S/C22H27N9O4/c1-29-9-13(26-12-32)6-17(29)21(34)28-15-8-18(31(3)11-15)22(35)27-14-7-16(30(2)10-14)20(33)25-5-4-19(23)24/h6-12H,4-5H2,1-3H3,(H3,23,24)(H,25,33)(H,26,32)(H,27,35)(H,28,34)" DMY InChIKey InChI 1.03 UPBAOYRENQEPJO-UHFFFAOYSA-N # # 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 DMY "SYSTEMATIC NAME" ACDLabs 10.04 "N-[5-({5-[(3-amino-3-iminopropyl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}carbamoyl)-1-methyl-1H-pyrrol-3-yl]-4-(formylamino)-1-methyl-1H-pyrrole-2-carboxamide" DMY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[5-[[5-[(3-amino-3-imino-propyl)carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-4-formamido-1-methyl-pyrrole-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DMY "Create component" 1999-07-08 RCSB DMY "Modify descriptor" 2011-06-04 RCSB DMY "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 DMY DISTAMYCIN ? ? 2 DMY STALLIMYCIN ? ? ##