data_JMG # _chem_comp.id JMG _chem_comp.name "5-phenylthiophene-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-11 _chem_comp.pdbx_modified_date 2018-10-05 _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 204.245 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JMG _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 5QF0 _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 JMG C10 C1 C 0 1 Y N N -63.369 21.763 -10.586 -2.372 -1.181 0.004 C10 JMG 1 JMG C13 C2 C 0 1 Y N N -62.755 22.214 -13.238 -4.087 0.999 -0.001 C13 JMG 2 JMG O01 O1 O 0 1 N N N -68.780 19.465 -7.944 3.954 -1.362 -0.005 O01 JMG 3 JMG C02 C3 C 0 1 N N N -69.134 19.925 -9.055 3.547 -0.075 -0.002 C02 JMG 4 JMG O03 O2 O 0 1 N N N -70.310 19.922 -9.485 4.368 0.822 -0.003 O03 JMG 5 JMG C04 C4 C 0 1 Y N N -68.005 20.554 -9.977 2.118 0.240 0.003 C04 JMG 6 JMG C05 C5 C 0 1 Y N N -68.153 21.270 -11.125 1.590 1.502 0.001 C05 JMG 7 JMG C06 C6 C 0 1 Y N N -66.935 21.718 -11.748 0.223 1.549 0.001 C06 JMG 8 JMG C07 C7 C 0 1 Y N N -65.795 21.376 -11.130 -0.392 0.330 0.002 C07 JMG 9 JMG S08 S1 S 0 1 Y N N -66.252 20.456 -9.698 0.819 -0.945 0.004 S08 JMG 10 JMG C09 C8 C 0 1 Y N N -64.401 21.688 -11.522 -1.854 0.115 0.002 C09 JMG 11 JMG C11 C9 C 0 1 Y N N -62.061 22.056 -10.962 -3.737 -1.375 -0.003 C11 JMG 12 JMG C12 C10 C 0 1 Y N N -61.744 22.281 -12.290 -4.594 -0.288 -0.006 C12 JMG 13 JMG C14 C11 C 0 1 Y N N -64.060 21.921 -12.860 -2.723 1.207 -0.000 C14 JMG 14 JMG H101 H1 H 0 0 N N N -63.591 21.589 -9.543 -1.704 -2.031 0.005 H101 JMG 15 JMG H131 H2 H 0 0 N N N -62.526 22.391 -14.278 -4.761 1.843 -0.003 H131 JMG 16 JMG H1 H3 H 0 1 N N N -69.538 19.119 -7.488 4.914 -1.470 -0.008 H1 JMG 17 JMG H051 H4 H 0 0 N N N -69.125 21.489 -11.543 2.204 2.390 0.000 H051 JMG 18 JMG H061 H5 H 0 0 N N N -66.939 22.296 -12.660 -0.327 2.478 -0.001 H061 JMG 19 JMG H111 H6 H 0 0 N N N -61.287 22.108 -10.211 -4.139 -2.378 -0.006 H111 JMG 20 JMG H121 H7 H 0 0 N N N -60.729 22.505 -12.583 -5.662 -0.446 -0.006 H121 JMG 21 JMG H141 H8 H 0 0 N N N -64.829 21.872 -13.616 -2.329 2.213 0.003 H141 JMG 22 # 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 JMG C13 C14 DOUB Y N 1 JMG C13 C12 SING Y N 2 JMG C14 C09 SING Y N 3 JMG C12 C11 DOUB Y N 4 JMG C06 C07 DOUB Y N 5 JMG C06 C05 SING Y N 6 JMG C09 C07 SING N N 7 JMG C09 C10 DOUB Y N 8 JMG C07 S08 SING Y N 9 JMG C05 C04 DOUB Y N 10 JMG C11 C10 SING Y N 11 JMG C04 S08 SING Y N 12 JMG C04 C02 SING N N 13 JMG O03 C02 DOUB N N 14 JMG C02 O01 SING N N 15 JMG C10 H101 SING N N 16 JMG C13 H131 SING N N 17 JMG O01 H1 SING N N 18 JMG C05 H051 SING N N 19 JMG C06 H061 SING N N 20 JMG C11 H111 SING N N 21 JMG C12 H121 SING N N 22 JMG C14 H141 SING N N 23 # 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 JMG SMILES ACDLabs 12.01 "c2c(c1ccc(C(O)=O)s1)cccc2" JMG InChI InChI 1.03 "InChI=1S/C11H8O2S/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)" JMG InChIKey InChI 1.03 QGMFBCDNJUZQBZ-UHFFFAOYSA-N JMG SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1sc(cc1)c2ccccc2" JMG SMILES CACTVS 3.385 "OC(=O)c1sc(cc1)c2ccccc2" JMG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(s2)C(=O)O" JMG SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(s2)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 JMG "SYSTEMATIC NAME" ACDLabs 12.01 "5-phenylthiophene-2-carboxylic acid" JMG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-phenylthiophene-2-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 JMG "Create component" 2018-09-11 RCSB JMG "Initial release" 2018-10-10 RCSB #