data_8YL # _chem_comp.id 8YL _chem_comp.name ;(2S,3R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfan yl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H27 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Meropenem, hydrolyzed form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-08 _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 401.478 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8YL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 8YL CAA C1 C 0 1 N N N ? ? ? -5.250 1.465 -2.396 CAA 8YL 1 8YL CAU C2 C 0 1 N N R ? ? ? -5.277 0.830 -1.004 CAU 8YL 2 8YL OAJ O1 O 0 1 N N N ? ? ? -5.317 -0.593 -1.130 OAJ 8YL 3 8YL CBA C3 C 0 1 N N S ? ? ? -4.020 1.239 -0.233 CBA 8YL 4 8YL CAQ C4 C 0 1 N N N ? ? ? -4.109 0.726 1.181 CAQ 8YL 5 8YL OAI O2 O 0 1 N N N ? ? ? -4.941 1.312 2.057 OAI 8YL 6 8YL OAF O3 O 0 1 N N N ? ? ? -3.432 -0.213 1.527 OAF 8YL 7 8YL CAZ C5 C 0 1 N N S ? ? ? -2.787 0.643 -0.915 CAZ 8YL 8 8YL CAV C6 C 0 1 N N R ? ? ? -1.501 1.178 -0.261 CAV 8YL 9 8YL CAB C7 C 0 1 N N N ? ? ? -1.842 2.145 0.875 CAB 8YL 10 8YL NAN N1 N 0 1 N N N ? ? ? -2.737 -0.810 -0.703 NAN 8YL 11 8YL CAS C8 C 0 1 N N N ? ? ? -1.564 -1.135 -0.003 CAS 8YL 12 8YL CAP C9 C 0 1 N N N ? ? ? -1.210 -2.455 0.363 CAP 8YL 13 8YL OAH O4 O 0 1 N N N ? ? ? -0.226 -2.653 1.052 OAH 8YL 14 8YL OAE O5 O 0 1 N N N ? ? ? -1.964 -3.496 -0.052 OAE 8YL 15 8YL CAT C10 C 0 1 N N N ? ? ? -0.811 -0.052 0.283 CAT 8YL 16 8YL SAO S1 S 0 1 N N N ? ? ? 0.724 -0.069 1.148 SAO 8YL 17 8YL CG C11 C 0 1 N N S ? ? ? 1.834 0.487 -0.170 CG 8YL 18 8YL CB C12 C 0 1 N N N ? ? ? 3.244 0.810 0.390 CB 8YL 19 8YL CD C13 C 0 1 N N N ? ? ? 2.145 -0.665 -1.157 CD 8YL 20 8YL N N2 N 0 1 N N N ? ? ? 3.446 -0.306 -1.759 N 8YL 21 8YL CA C14 C 0 1 N N S ? ? ? 4.162 0.590 -0.831 CA 8YL 22 8YL C C15 C 0 1 N N N ? ? ? 5.453 -0.051 -0.392 C 8YL 23 8YL O O6 O 0 1 N N N ? ? ? 5.610 -1.247 -0.519 O 8YL 24 8YL NAY N3 N 0 1 N N N ? ? ? 6.434 0.704 0.141 NAY 8YL 25 8YL CAD C16 C 0 1 N N N ? ? ? 7.689 0.081 0.568 CAD 8YL 26 8YL CAC C17 C 0 1 N N N ? ? ? 6.244 2.149 0.294 CAC 8YL 27 8YL H1 H1 H 0 1 N N N ? ? ? -6.146 1.174 -2.945 H1 8YL 28 8YL H2 H2 H 0 1 N N N ? ? ? -5.220 2.550 -2.299 H2 8YL 29 8YL H3 H3 H 0 1 N N N ? ? ? -4.366 1.123 -2.934 H3 8YL 30 8YL H4 H4 H 0 1 N N N ? ? ? -6.161 1.172 -0.465 H4 8YL 31 8YL H5 H5 H 0 1 N N N ? ? ? -4.694 -0.948 -1.779 H5 8YL 32 8YL H6 H6 H 0 1 N N N ? ? ? -3.939 2.326 -0.221 H6 8YL 33 8YL H7 H7 H 0 1 N N N ? ? ? -4.964 0.948 2.952 H7 8YL 34 8YL H8 H8 H 0 1 N N N ? ? ? -2.795 0.871 -1.980 H8 8YL 35 8YL H9 H9 H 0 1 N N N ? ? ? -0.873 1.671 -1.004 H9 8YL 36 8YL H10 H10 H 0 1 N N N ? ? ? -2.311 1.596 1.691 H10 8YL 37 8YL H11 H11 H 0 1 N N N ? ? ? -0.929 2.621 1.234 H11 8YL 38 8YL H12 H12 H 0 1 N N N ? ? ? -2.529 2.908 0.508 H12 8YL 39 8YL H13 H13 H 0 1 N N N ? ? ? -3.408 -1.445 -1.000 H13 8YL 40 8YL H14 H14 H 0 1 N N N ? ? ? -1.644 -4.358 0.247 H14 8YL 41 8YL H15 H15 H 0 1 N N N ? ? ? 1.415 1.347 -0.693 H15 8YL 42 8YL H16 H16 H 0 1 N N N ? ? ? 3.296 1.845 0.730 H16 8YL 43 8YL H17 H17 H 0 1 N N N ? ? ? 3.503 0.127 1.199 H17 8YL 44 8YL H18 H18 H 0 1 N N N ? ? ? 2.222 -1.612 -0.623 H18 8YL 45 8YL H19 H19 H 0 1 N N N ? ? ? 1.373 -0.726 -1.925 H19 8YL 46 8YL H20 H20 H 0 1 N N N ? ? ? 3.320 0.132 -2.659 H20 8YL 47 8YL H22 H22 H 0 1 N N N ? ? ? 4.365 1.543 -1.318 H22 8YL 48 8YL H23 H23 H 0 1 N N N ? ? ? 8.394 0.077 -0.264 H23 8YL 49 8YL H24 H24 H 0 1 N N N ? ? ? 8.111 0.645 1.399 H24 8YL 50 8YL H25 H25 H 0 1 N N N ? ? ? 7.496 -0.944 0.885 H25 8YL 51 8YL H26 H26 H 0 1 N N N ? ? ? 5.257 2.427 -0.075 H26 8YL 52 8YL H27 H27 H 0 1 N N N ? ? ? 6.326 2.416 1.348 H27 8YL 53 8YL H28 H28 H 0 1 N N N ? ? ? 7.008 2.678 -0.275 H28 8YL 54 # # 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 8YL CAC NAY SING N N 1 8YL CAD NAY SING N N 2 8YL NAY C SING N N 3 8YL C CA SING N N 4 8YL C O DOUB N N 5 8YL CA N SING N N 6 8YL CA CB SING N N 7 8YL N CD SING N N 8 8YL CD CG SING N N 9 8YL CB CG SING N N 10 8YL CG SAO SING N N 11 8YL OAH CAP DOUB N N 12 8YL SAO CAT SING N N 13 8YL OAE CAP SING N N 14 8YL CAP CAS SING N N 15 8YL CAT CAS DOUB N N 16 8YL CAT CAV SING N N 17 8YL CAS NAN SING N N 18 8YL CAV CAB SING N N 19 8YL CAV CAZ SING N N 20 8YL NAN CAZ SING N N 21 8YL CAZ CBA SING N N 22 8YL OAF CAQ DOUB N N 23 8YL CAQ OAI SING N N 24 8YL CAQ CBA SING N N 25 8YL CBA CAU SING N N 26 8YL CAU OAJ SING N N 27 8YL CAU CAA SING N N 28 8YL CAA H1 SING N N 29 8YL CAA H2 SING N N 30 8YL CAA H3 SING N N 31 8YL CAU H4 SING N N 32 8YL OAJ H5 SING N N 33 8YL CBA H6 SING N N 34 8YL OAI H7 SING N N 35 8YL CAZ H8 SING N N 36 8YL CAV H9 SING N N 37 8YL CAB H10 SING N N 38 8YL CAB H11 SING N N 39 8YL CAB H12 SING N N 40 8YL NAN H13 SING N N 41 8YL OAE H14 SING N N 42 8YL CG H15 SING N N 43 8YL CB H16 SING N N 44 8YL CB H17 SING N N 45 8YL CD H18 SING N N 46 8YL CD H19 SING N N 47 8YL N H20 SING N N 48 8YL CA H22 SING N N 49 8YL CAD H23 SING N N 50 8YL CAD H24 SING N N 51 8YL CAD H25 SING N N 52 8YL CAC H26 SING N N 53 8YL CAC H27 SING N N 54 8YL CAC H28 SING N N 55 # # 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 8YL InChI InChI 1.03 "InChI=1S/C17H27N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-12,18-19,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t7-,8-,9+,10+,11-,12-/m1/s1" 8YL InChIKey InChI 1.03 ILVWWUFTACAPIZ-PQTSNVLCSA-N 8YL SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)[C@H]([C@@H]1NC(=C(S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O)C(O)=O" 8YL SMILES CACTVS 3.385 "C[CH](O)[CH]([CH]1NC(=C(S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O)C(O)=O" 8YL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)N(C)C)C(=O)O)[C@@H]([C@@H](C)O)C(=O)O" 8YL SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(NC(=C1SC2CC(NC2)C(=O)N(C)C)C(=O)O)C(C(C)O)C(=O)O" # _pdbx_chem_comp_identifier.comp_id 8YL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8YL "Create component" 2017-11-08 PDBJ 8YL "Initial release" 2017-12-13 RCSB 8YL "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 8YL _pdbx_chem_comp_synonyms.name "Meropenem, hydrolyzed form" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##