data_KWG # _chem_comp.id KWG _chem_comp.name "3-(phenylethynyl)-2-(1H-pyrrol-1-yl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-21 _chem_comp.pdbx_modified_date 2019-03-15 _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 287.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KWG _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 6NPP _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 KWG C22 C1 C 0 1 Y N N -6.535 -36.877 -16.577 -3.736 -0.926 0.021 C22 KWG 1 KWG C20 C2 C 0 1 Y N N -4.884 -37.731 -18.058 -6.035 -0.256 0.040 C20 KWG 2 KWG C11 C3 C 0 1 Y N N -10.870 -32.201 -17.374 0.495 -1.584 -1.020 C11 KWG 3 KWG C12 C4 C 0 1 Y N N -11.602 -33.133 -18.092 0.324 -2.872 -0.663 C12 KWG 4 KWG C13 C5 C 0 1 Y N N -11.456 -34.349 -17.434 0.915 -3.042 0.606 C13 KWG 5 KWG C17 C6 C 0 1 Y N N -6.218 -35.620 -17.023 -3.349 0.417 0.027 C17 KWG 6 KWG C02 C7 C 0 1 N N N -11.503 -30.637 -14.915 3.940 -0.297 -0.025 C02 KWG 7 KWG C04 C8 C 0 1 Y N N -10.069 -31.085 -14.730 2.901 0.749 -0.012 C04 KWG 8 KWG C05 C9 C 0 1 Y N N -9.307 -30.380 -13.818 3.264 2.098 -0.006 C05 KWG 9 KWG C06 C10 C 0 1 Y N N -7.997 -30.714 -13.600 2.293 3.080 0.006 C06 KWG 10 KWG C07 C11 C 0 1 Y N N -7.439 -31.779 -14.289 0.954 2.741 0.012 C07 KWG 11 KWG C08 C12 C 0 1 Y N N -8.215 -32.465 -15.193 0.568 1.399 0.007 C08 KWG 12 KWG C09 C13 C 0 1 Y N N -9.531 -32.147 -15.454 1.546 0.394 -0.011 C09 KWG 13 KWG C14 C14 C 0 1 Y N N -10.617 -34.107 -16.354 1.426 -1.851 0.978 C14 KWG 14 KWG C15 C15 C 0 1 N N N -7.558 -33.589 -15.936 -0.821 1.051 0.014 C15 KWG 15 KWG C16 C16 C 0 1 N N N -6.968 -34.464 -16.433 -1.960 0.765 0.020 C16 KWG 16 KWG C18 C17 C 0 1 Y N N -5.252 -35.384 -17.979 -4.324 1.418 0.039 C18 KWG 17 KWG C19 C18 C 0 1 Y N N -4.575 -36.467 -18.502 -5.659 1.075 0.045 C19 KWG 18 KWG C21 C19 C 0 1 Y N N -5.864 -37.952 -17.112 -5.076 -1.253 0.022 C21 KWG 19 KWG N10 N1 N 0 1 Y N N -10.289 -32.815 -16.347 1.172 -0.949 -0.016 N10 KWG 20 KWG O01 O1 O 0 1 N N N -12.421 -31.431 -14.597 5.242 0.047 -0.032 O01 KWG 21 KWG O03 O2 O 0 1 N N N -11.711 -29.488 -15.393 3.621 -1.470 -0.030 O03 KWG 22 KWG H221 H1 H 0 0 N N N -7.294 -37.020 -15.823 -2.988 -1.705 0.012 H221 KWG 23 KWG H201 H2 H 0 0 N N N -4.344 -38.575 -18.461 -7.083 -0.519 0.040 H201 KWG 24 KWG H111 H3 H 0 0 N N N -10.785 -31.150 -17.609 0.160 -1.133 -1.942 H111 KWG 25 KWG H121 H4 H 0 0 N N N -12.175 -32.950 -18.989 -0.174 -3.635 -1.243 H121 KWG 26 KWG H131 H5 H 0 0 N N N -11.905 -35.292 -17.708 0.952 -3.959 1.176 H131 KWG 27 KWG H051 H6 H 0 0 N N N -9.748 -29.559 -13.273 4.308 2.374 -0.011 H051 KWG 28 KWG H061 H7 H 0 0 N N N -7.403 -30.151 -12.896 2.583 4.120 0.010 H061 KWG 29 KWG H071 H8 H 0 0 N N N -6.412 -32.065 -14.119 0.203 3.517 0.022 H071 KWG 30 KWG H141 H9 H 0 0 N N N -10.285 -34.844 -15.638 1.945 -1.646 1.902 H141 KWG 31 KWG H181 H10 H 0 0 N N N -5.032 -34.380 -18.309 -4.032 2.458 0.043 H181 KWG 32 KWG H191 H11 H 0 0 N N N -3.811 -36.323 -19.252 -6.414 1.848 0.059 H191 KWG 33 KWG H211 H12 H 0 0 N N N -6.101 -38.957 -16.795 -5.377 -2.290 0.018 H211 KWG 34 KWG H1 H13 H 0 1 N N N -13.263 -31.029 -14.773 5.887 -0.673 -0.041 H1 KWG 35 # # 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 KWG C19 C20 DOUB Y N 1 KWG C19 C18 SING Y N 2 KWG C12 C13 SING Y N 3 KWG C12 C11 DOUB Y N 4 KWG C20 C21 SING Y N 5 KWG C18 C17 DOUB Y N 6 KWG C13 C14 DOUB Y N 7 KWG C11 N10 SING Y N 8 KWG C21 C22 DOUB Y N 9 KWG C17 C22 SING Y N 10 KWG C17 C16 SING N N 11 KWG C16 C15 TRIP N N 12 KWG C14 N10 SING Y N 13 KWG N10 C09 SING N N 14 KWG C15 C08 SING N N 15 KWG C09 C08 DOUB Y N 16 KWG C09 C04 SING Y N 17 KWG O03 C02 DOUB N N 18 KWG C08 C07 SING Y N 19 KWG C02 C04 SING N N 20 KWG C02 O01 SING N N 21 KWG C04 C05 DOUB Y N 22 KWG C07 C06 DOUB Y N 23 KWG C05 C06 SING Y N 24 KWG C22 H221 SING N N 25 KWG C20 H201 SING N N 26 KWG C11 H111 SING N N 27 KWG C12 H121 SING N N 28 KWG C13 H131 SING N N 29 KWG C05 H051 SING N N 30 KWG C06 H061 SING N N 31 KWG C07 H071 SING N N 32 KWG C14 H141 SING N N 33 KWG C18 H181 SING N N 34 KWG C19 H191 SING N N 35 KWG C21 H211 SING N N 36 KWG O01 H1 SING N N 37 # # 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 KWG SMILES ACDLabs 12.01 "c3c(C#Cc1cccc(C(O)=O)c1n2cccc2)cccc3" KWG InChI InChI 1.03 "InChI=1S/C19H13NO2/c21-19(22)17-10-6-9-16(18(17)20-13-4-5-14-20)12-11-15-7-2-1-3-8-15/h1-10,13-14H,(H,21,22)" KWG InChIKey InChI 1.03 HJQNYWHFUNEICK-UHFFFAOYSA-N KWG SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(C#Cc2ccccc2)c1n3cccc3" KWG SMILES CACTVS 3.385 "OC(=O)c1cccc(C#Cc2ccccc2)c1n3cccc3" KWG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C#Cc2cccc(c2n3cccc3)C(=O)O" KWG SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C#Cc2cccc(c2n3cccc3)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 KWG "SYSTEMATIC NAME" ACDLabs 12.01 "3-(phenylethynyl)-2-(1H-pyrrol-1-yl)benzoic acid" KWG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(2-phenylethynyl)-2-pyrrol-1-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 KWG "Create component" 2019-01-21 RCSB KWG "Initial release" 2019-03-20 RCSB ##