data_Q2S # _chem_comp.id Q2S _chem_comp.name "3-(1~{H}-indol-5-yl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-27 _chem_comp.pdbx_modified_date 2018-01-05 _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 237.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q2S _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 5QAZ _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 Q2S N N1 N 0 1 Y N N 99.262 245.216 4.489 -4.744 1.033 -0.002 N Q2S 1 Q2S C C1 C 0 1 N N N 95.897 253.396 5.528 4.130 0.855 0.001 C Q2S 2 Q2S O O1 O 0 1 N N N 96.846 254.210 5.666 5.401 0.406 -0.004 O Q2S 3 Q2S C1 C2 C 0 1 Y N N 95.966 252.113 6.319 3.008 -0.105 0.002 C1 Q2S 4 Q2S C10 C3 C 0 1 Y N N 100.551 245.511 4.850 -5.357 -0.191 -0.001 C10 Q2S 5 Q2S C11 C4 C 0 1 Y N N 100.595 246.723 5.459 -4.435 -1.165 0.001 C11 Q2S 6 Q2S C12 C5 C 0 1 Y N N 99.250 247.226 5.486 -3.123 -0.513 0.001 C12 Q2S 7 Q2S C13 C6 C 0 1 Y N N 98.643 248.383 5.973 -1.809 -0.980 0.002 C13 Q2S 8 Q2S C14 C7 C 0 1 Y N N 96.515 250.967 5.750 1.692 0.357 0.001 C14 Q2S 9 Q2S C2 C8 C 0 1 Y N N 95.515 252.066 7.634 3.261 -1.479 -0.002 C2 Q2S 10 Q2S C3 C9 C 0 1 Y N N 95.608 250.891 8.360 2.212 -2.376 -0.002 C3 Q2S 11 Q2S C4 C10 C 0 1 Y N N 96.155 249.757 7.786 0.907 -1.922 0.003 C4 Q2S 12 Q2S C5 C11 C 0 1 Y N N 96.625 249.778 6.472 0.641 -0.553 0.001 C5 Q2S 13 Q2S C6 C12 C 0 1 Y N N 97.264 248.575 5.865 -0.762 -0.069 0.001 C6 Q2S 14 Q2S C7 C13 C 0 1 Y N N 96.497 247.585 5.233 -1.026 1.304 -0.001 C7 Q2S 15 Q2S C8 C14 C 0 1 Y N N 97.071 246.424 4.736 -2.310 1.766 -0.001 C8 Q2S 16 Q2S C9 C15 C 0 1 Y N N 98.444 246.254 4.870 -3.377 0.872 -0.001 C9 Q2S 17 Q2S O1 O2 O 0 1 N N N 94.896 253.587 4.781 3.908 2.049 0.004 O1 Q2S 18 Q2S H5 H1 H 0 1 N N N 98.965 244.382 4.024 -5.205 1.887 -0.007 H5 Q2S 19 Q2S H10 H2 H 0 1 N N N 96.688 254.976 5.127 6.102 1.072 -0.005 H10 Q2S 20 Q2S H6 H3 H 0 1 N N N 101.405 244.873 4.676 -6.426 -0.348 -0.001 H6 Q2S 21 Q2S H7 H4 H 0 1 N N N 101.474 247.215 5.849 -4.624 -2.229 0.002 H7 Q2S 22 Q2S H8 H5 H 0 1 N N N 99.250 249.144 6.442 -1.608 -2.041 0.003 H8 Q2S 23 Q2S H9 H6 H 0 1 N N N 96.863 250.999 4.728 1.491 1.418 -0.000 H9 Q2S 24 Q2S H H7 H 0 1 N N N 95.091 252.949 8.090 4.279 -1.840 -0.006 H Q2S 25 Q2S H1 H8 H 0 1 N N N 95.252 250.859 9.379 2.412 -3.437 -0.005 H1 Q2S 26 Q2S H2 H9 H 0 1 N N N 96.219 248.845 8.361 0.091 -2.629 0.003 H2 Q2S 27 Q2S H3 H10 H 0 1 N N N 95.432 247.730 5.131 -0.205 2.006 -0.001 H3 Q2S 28 Q2S H4 H11 H 0 1 N N N 96.465 245.670 4.256 -2.500 2.830 -0.002 H4 Q2S 29 # 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 Q2S N C10 SING Y N 1 Q2S N C9 SING Y N 2 Q2S C8 C9 DOUB Y N 3 Q2S C8 C7 SING Y N 4 Q2S O1 C DOUB N N 5 Q2S C10 C11 DOUB Y N 6 Q2S C9 C12 SING Y N 7 Q2S C7 C6 DOUB Y N 8 Q2S C11 C12 SING Y N 9 Q2S C12 C13 DOUB Y N 10 Q2S C O SING N N 11 Q2S C C1 SING N N 12 Q2S C14 C1 DOUB Y N 13 Q2S C14 C5 SING Y N 14 Q2S C6 C13 SING Y N 15 Q2S C6 C5 SING N N 16 Q2S C1 C2 SING Y N 17 Q2S C5 C4 DOUB Y N 18 Q2S C2 C3 DOUB Y N 19 Q2S C4 C3 SING Y N 20 Q2S N H5 SING N N 21 Q2S O H10 SING N N 22 Q2S C10 H6 SING N N 23 Q2S C11 H7 SING N N 24 Q2S C13 H8 SING N N 25 Q2S C14 H9 SING N N 26 Q2S C2 H SING N N 27 Q2S C3 H1 SING N N 28 Q2S C4 H2 SING N N 29 Q2S C7 H3 SING N N 30 Q2S C8 H4 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 Q2S InChI InChI 1.03 "InChI=1S/C15H11NO2/c17-15(18)13-3-1-2-10(9-13)11-4-5-14-12(8-11)6-7-16-14/h1-9,16H,(H,17,18)" Q2S InChIKey InChI 1.03 VKHHKQSCGXEKEE-UHFFFAOYSA-N Q2S SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(c1)c2ccc3[nH]ccc3c2" Q2S SMILES CACTVS 3.385 "OC(=O)c1cccc(c1)c2ccc3[nH]ccc3c2" Q2S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)c2ccc3c(c2)cc[nH]3" Q2S SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)c2ccc3c(c2)cc[nH]3" # 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 Q2S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(1~{H}-indol-5-yl)benzoic 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 Q2S "Create component" 2017-07-27 RCSB Q2S "Initial release" 2018-01-10 RCSB #