data_4ZA # _chem_comp.id 4ZA _chem_comp.name "6H-thieno[2,3-b]pyrrole-5-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-30 _chem_comp.pdbx_modified_date 2016-08-05 _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 167.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4ZA _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 5CAH _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 4ZA C10 C1 C 0 1 Y N N 31.852 77.741 62.174 0.892 -0.493 0.002 C10 4ZA 1 4ZA O01 O1 O 0 1 N N N 34.672 77.952 65.334 -3.331 -1.199 0.001 O01 4ZA 2 4ZA C02 C2 C 0 1 N N N 34.537 78.725 64.387 -2.728 0.008 -0.000 C02 4ZA 3 4ZA O03 O2 O 0 1 N N N 34.857 80.033 64.622 -3.398 1.023 -0.002 O03 4ZA 4 4ZA C04 C3 C 0 1 Y N N 33.506 78.637 63.354 -1.267 0.096 0.000 C04 4ZA 5 4ZA C05 C4 C 0 1 Y N N 33.203 79.582 62.362 -0.540 1.248 -0.001 C05 4ZA 6 4ZA C06 C5 C 0 1 Y N N 32.143 79.036 61.592 0.835 0.888 0.001 C06 4ZA 7 4ZA C07 C6 C 0 1 Y N N 31.286 79.297 60.483 2.160 1.493 0.001 C07 4ZA 8 4ZA C08 C7 C 0 1 Y N N 30.422 78.258 60.272 3.157 0.632 0.002 C08 4ZA 9 4ZA S09 S1 S 0 1 Y N N 30.631 76.971 61.366 2.571 -1.020 -0.002 S09 4ZA 10 4ZA N11 N1 N 0 1 Y N N 32.680 77.514 63.237 -0.395 -0.975 0.002 N11 4ZA 11 4ZA H1 H1 H 0 1 N N N 34.989 78.430 66.091 -4.297 -1.156 0.001 H1 4ZA 12 4ZA H2 H2 H 0 1 N N N 33.683 80.538 62.213 -0.936 2.252 -0.003 H2 4ZA 13 4ZA H3 H3 H 0 1 N N N 31.315 80.197 59.887 2.312 2.562 -0.001 H3 4ZA 14 4ZA H4 H4 H 0 1 N N N 29.680 78.255 59.488 4.201 0.909 0.003 H4 4ZA 15 4ZA H5 H5 H 0 1 N N N 32.693 76.701 63.819 -0.648 -1.912 0.002 H5 4ZA 16 # 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 4ZA C08 C07 DOUB Y N 1 4ZA C08 S09 SING Y N 2 4ZA C07 C06 SING Y N 3 4ZA S09 C10 SING Y N 4 4ZA C06 C10 DOUB Y N 5 4ZA C06 C05 SING Y N 6 4ZA C10 N11 SING Y N 7 4ZA C05 C04 DOUB Y N 8 4ZA N11 C04 SING Y N 9 4ZA C04 C02 SING N N 10 4ZA C02 O03 DOUB N N 11 4ZA C02 O01 SING N N 12 4ZA O01 H1 SING N N 13 4ZA C05 H2 SING N N 14 4ZA C07 H3 SING N N 15 4ZA C08 H4 SING N N 16 4ZA N11 H5 SING N N 17 # 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 4ZA SMILES ACDLabs 12.01 "c12nc(C(O)=O)cc1ccs2" 4ZA InChI InChI 1.03 "InChI=1S/C7H5NO2S/c9-7(10)5-3-4-1-2-11-6(4)8-5/h1-3,8H,(H,9,10)" 4ZA InChIKey InChI 1.03 SEPXFZLYPWFMSY-UHFFFAOYSA-N 4ZA SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1[nH]c2sccc2c1" 4ZA SMILES CACTVS 3.385 "OC(=O)c1[nH]c2sccc2c1" 4ZA SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1csc2c1cc([nH]2)C(=O)O" 4ZA SMILES "OpenEye OEToolkits" 1.9.2 "c1csc2c1cc([nH]2)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 4ZA "SYSTEMATIC NAME" ACDLabs 12.01 "6H-thieno[2,3-b]pyrrole-5-carboxylic acid" 4ZA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6H-thieno[2,3-b]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 4ZA "Create component" 2015-06-30 RCSB 4ZA "Initial release" 2016-08-10 RCSB #