data_M5A # _chem_comp.id M5A _chem_comp.name "(2S)-2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(S)-Suprofen" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-25 _chem_comp.pdbx_modified_date 2021-03-01 _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 260.308 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M5A _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6OCL _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 M5A O2 O1 O 0 1 N N N 62.127 27.696 52.565 -2.188 -2.476 0.306 O2 M5A 1 M5A C9 C1 C 0 1 N N N 61.874 28.489 53.490 -1.936 -1.301 0.111 C9 M5A 2 M5A C10 C2 C 0 1 Y N N 62.824 28.710 54.627 -3.017 -0.314 0.098 C10 M5A 3 M5A C11 C3 C 0 1 Y N N 62.721 29.400 55.827 -4.355 -0.599 0.160 C11 M5A 4 M5A C12 C4 C 0 1 Y N N 63.895 29.329 56.576 -5.150 0.520 0.130 C12 M5A 5 M5A C13 C5 C 0 1 Y N N 64.949 28.601 56.006 -4.492 1.683 0.046 C13 M5A 6 M5A S S1 S 0 1 Y N N 64.392 27.994 54.488 -2.805 1.429 0.007 S M5A 7 M5A C4 C6 C 0 1 Y N N 60.539 29.192 53.522 -0.539 -0.870 -0.107 C4 M5A 8 M5A C6 C7 C 0 1 Y N N 60.219 30.225 54.421 0.516 -1.611 0.430 C6 M5A 9 M5A C2 C8 C 0 1 Y N N 58.936 30.760 54.364 1.817 -1.204 0.223 C2 M5A 10 M5A C7 C9 C 0 1 Y N N 59.590 28.716 52.617 -0.267 0.276 -0.857 C7 M5A 11 M5A C3 C10 C 0 1 Y N N 58.312 29.242 52.566 1.039 0.672 -1.057 C3 M5A 12 M5A C1 C11 C 0 1 Y N N 57.996 30.271 53.446 2.079 -0.064 -0.517 C1 M5A 13 M5A C C12 C 0 1 N N S 56.642 30.844 53.411 3.503 0.375 -0.739 C M5A 14 M5A C5 C13 C 0 1 N N N 55.594 29.733 53.505 4.270 -0.730 -1.468 C5 M5A 15 M5A C8 C14 C 0 1 N N N 56.444 31.746 52.227 4.158 0.648 0.591 C8 M5A 16 M5A O O2 O 0 1 N N N 55.482 32.534 52.287 5.437 1.054 0.638 O M5A 17 M5A O1 O3 O 0 1 N N N 57.226 31.698 51.250 3.533 0.501 1.614 O1 M5A 18 M5A H1 H1 H 0 1 N N N 61.835 29.930 56.144 -4.745 -1.604 0.225 H1 M5A 19 M5A H2 H2 H 0 1 N N N 63.987 29.807 57.540 -6.228 0.465 0.170 H2 M5A 20 M5A H3 H3 H 0 1 N N N 65.928 28.448 56.436 -4.966 2.653 0.012 H3 M5A 21 M5A H4 H4 H 0 1 N N N 60.945 30.591 55.132 0.312 -2.501 1.008 H4 M5A 22 M5A H5 H5 H 0 1 N N N 58.661 31.561 55.034 2.633 -1.776 0.639 H5 M5A 23 M5A H6 H6 H 0 1 N N N 59.860 27.918 51.941 -1.078 0.851 -1.279 H6 M5A 24 M5A H7 H7 H 0 1 N N N 57.582 28.865 51.865 1.251 1.558 -1.637 H7 M5A 25 M5A H8 H8 H 0 1 N N N 56.525 31.465 54.311 3.514 1.283 -1.342 H8 M5A 26 M5A H9 H9 H 0 1 N N N 55.796 29.112 54.390 4.260 -1.638 -0.864 H9 M5A 27 M5A H10 H10 H 0 1 N N N 54.593 30.180 53.592 3.796 -0.928 -2.429 H10 M5A 28 M5A H11 H11 H 0 1 N N N 55.640 29.109 52.601 5.300 -0.413 -1.628 H11 M5A 29 M5A H12 H12 H 0 1 N N N 55.455 33.062 51.497 5.813 1.217 1.514 H12 M5A 30 # # 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 M5A O1 C8 DOUB N N 1 M5A C8 O SING N N 2 M5A C8 C SING N N 3 M5A O2 C9 DOUB N N 4 M5A C3 C7 DOUB Y N 5 M5A C3 C1 SING Y N 6 M5A C7 C4 SING Y N 7 M5A C C1 SING N N 8 M5A C C5 SING N N 9 M5A C1 C2 DOUB Y N 10 M5A C9 C4 SING N N 11 M5A C9 C10 SING N N 12 M5A C4 C6 DOUB Y N 13 M5A C2 C6 SING Y N 14 M5A S C10 SING Y N 15 M5A S C13 SING Y N 16 M5A C10 C11 DOUB Y N 17 M5A C11 C12 SING Y N 18 M5A C13 C12 DOUB Y N 19 M5A C11 H1 SING N N 20 M5A C12 H2 SING N N 21 M5A C13 H3 SING N N 22 M5A C6 H4 SING N N 23 M5A C2 H5 SING N N 24 M5A C7 H6 SING N N 25 M5A C3 H7 SING N N 26 M5A C H8 SING N N 27 M5A C5 H9 SING N N 28 M5A C5 H10 SING N N 29 M5A C5 H11 SING N N 30 M5A O H12 SING N N 31 # # 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 M5A SMILES ACDLabs 12.01 "O=C(c1ccc(cc1)C(C)C(O)=O)c2cccs2" M5A InChI InChI 1.03 "InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)/t9-/m0/s1" M5A InChIKey InChI 1.03 MDKGKXOCJGEUJW-VIFPVBQESA-N M5A SMILES_CANONICAL CACTVS 3.385 "C[C@H](C(O)=O)c1ccc(cc1)C(=O)c2sccc2" M5A SMILES CACTVS 3.385 "C[CH](C(O)=O)c1ccc(cc1)C(=O)c2sccc2" M5A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1ccc(cc1)C(=O)c2cccs2)C(=O)O" M5A SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1ccc(cc1)C(=O)c2cccs2)C(=O)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 M5A "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid" M5A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-(4-thiophen-2-ylcarbonylphenyl)propanoic 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 M5A "Create component" 2019-03-25 RCSB M5A "Initial release" 2020-01-15 RCSB M5A "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id M5A _pdbx_chem_comp_synonyms.name "(S)-Suprofen" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##