data_6XI # _chem_comp.id 6XI _chem_comp.name "3-pyrrol-1-ylthiophene-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 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 2016-07-08 _chem_comp.pdbx_modified_date 2016-09-23 _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 193.222 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6XI _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 5KRS _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 6XI C11 C1 C 0 1 Y N N 25.658 139.407 14.351 3.465 0.512 -0.479 C11 6XI 1 6XI C12 C2 C 0 1 Y N N 24.896 140.476 14.808 2.262 1.055 -0.756 C12 6XI 2 6XI O01 O1 O 0 1 N N N 23.425 140.890 17.401 0.344 -2.043 -0.153 O01 6XI 3 6XI C02 C3 C 0 1 N N N 23.232 142.136 17.377 -0.793 -1.609 -0.127 C02 6XI 4 6XI C03 C4 C 0 1 Y N N 24.236 143.062 16.742 -1.017 -0.215 -0.022 C03 6XI 5 6XI C04 C5 C 0 1 Y N N 25.370 142.674 15.945 -0.038 0.747 0.058 C04 6XI 6 6XI C05 C6 C 0 1 Y N N 26.152 143.975 15.543 -0.546 2.027 0.153 C05 6XI 7 6XI C06 C7 C 0 1 Y N N 25.508 145.131 16.137 -1.880 2.109 0.151 C06 6XI 8 6XI S07 S1 S 0 1 Y N N 24.244 144.631 16.908 -2.592 0.565 0.020 S07 6XI 9 6XI N08 N1 N 0 1 Y N N 25.774 141.393 15.420 1.330 0.458 0.045 N08 6XI 10 6XI C09 C8 C 0 1 Y N N 27.089 140.904 15.327 1.957 -0.467 0.831 C09 6XI 11 6XI C10 C9 C 0 1 Y N N 27.020 139.669 14.677 3.271 -0.454 0.529 C10 6XI 12 6XI O13 O2 O 0 1 N N N 22.258 142.666 17.944 -1.840 -2.458 -0.199 O13 6XI 13 6XI H111 H1 H 0 0 N N N 25.284 138.533 13.839 4.404 0.767 -0.947 H111 6XI 14 6XI H121 H2 H 0 0 N N N 23.826 140.584 14.712 2.069 1.828 -1.485 H121 6XI 15 6XI H051 H3 H 0 0 N N N 27.034 144.005 14.920 0.088 2.898 0.224 H051 6XI 16 6XI H061 H4 H 0 0 N N N 25.842 146.155 16.060 -2.434 3.033 0.218 H061 6XI 17 6XI H091 H5 H 0 0 N N N 27.983 141.391 15.689 1.482 -1.099 1.567 H091 6XI 18 6XI H101 H6 H 0 0 N N N 27.857 139.023 14.459 4.035 -1.072 0.977 H101 6XI 19 6XI H1 H7 H 0 1 N N N 21.732 141.996 18.364 -1.588 -3.389 -0.268 H1 6XI 20 # 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 6XI C11 C12 DOUB Y N 1 6XI C11 C10 SING Y N 2 6XI C12 N08 SING Y N 3 6XI O01 C02 DOUB N N 4 6XI C02 C03 SING N N 5 6XI C02 O13 SING N N 6 6XI C03 C04 DOUB Y N 7 6XI C03 S07 SING Y N 8 6XI C04 C05 SING Y N 9 6XI C04 N08 SING N N 10 6XI C05 C06 DOUB Y N 11 6XI C06 S07 SING Y N 12 6XI N08 C09 SING Y N 13 6XI C09 C10 DOUB Y N 14 6XI C11 H111 SING N N 15 6XI C12 H121 SING N N 16 6XI C05 H051 SING N N 17 6XI C06 H061 SING N N 18 6XI C09 H091 SING N N 19 6XI C10 H101 SING N N 20 6XI O13 H1 SING N N 21 # 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 6XI InChI InChI 1.03 "InChI=1S/C9H7NO2S/c11-9(12)8-7(3-6-13-8)10-4-1-2-5-10/h1-6H,(H,11,12)" 6XI InChIKey InChI 1.03 WSCYUZJLJQNLSQ-UHFFFAOYSA-N 6XI SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1sccc1n2cccc2" 6XI SMILES CACTVS 3.385 "OC(=O)c1sccc1n2cccc2" 6XI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccn(c1)c2ccsc2C(=O)O" 6XI SMILES "OpenEye OEToolkits" 2.0.5 "c1ccn(c1)c2ccsc2C(=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 6XI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "3-pyrrol-1-ylthiophene-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 6XI "Create component" 2016-07-08 RCSB 6XI "Initial release" 2016-09-28 RCSB #