data_EWG # _chem_comp.id EWG _chem_comp.name "3-(1H-pyrazol-4-yl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-06 _chem_comp.pdbx_modified_date 2018-03-29 _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 188.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EWG _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 6CBG _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 EWG C2 C1 C 0 1 Y N N -33.916 -12.421 6.862 -1.960 0.013 -0.004 C2 EWG 1 EWG C3 C2 C 0 1 Y N N -32.611 -12.871 6.862 -3.099 -0.738 -0.004 C3 EWG 2 EWG C6 C3 C 0 1 Y N N -33.869 -11.038 6.942 -2.344 1.368 0.002 C6 EWG 3 EWG N4 N1 N 0 1 Y N N -31.827 -11.809 6.974 -4.147 0.111 0.000 N4 EWG 4 EWG N5 N2 N 0 1 Y N N -32.574 -10.654 7.017 -3.650 1.420 0.004 N5 EWG 5 EWG C13 C4 C 0 1 Y N N -35.132 -13.257 6.699 -0.568 -0.504 -0.002 C13 EWG 6 EWG C14 C5 C 0 1 Y N N -36.400 -12.687 6.688 0.504 0.381 -0.002 C14 EWG 7 EWG C15 C6 C 0 1 Y N N -37.514 -13.503 6.482 1.808 -0.112 -0.000 C15 EWG 8 EWG C16 C7 C 0 1 Y N N -37.391 -14.884 6.293 2.029 -1.491 0.001 C16 EWG 9 EWG C17 C8 C 0 1 Y N N -36.119 -15.436 6.306 0.960 -2.363 0.000 C17 EWG 10 EWG C18 C9 C 0 1 Y N N -35.003 -14.621 6.489 -0.334 -1.878 0.005 C18 EWG 11 EWG C19 C10 C 0 1 N N N -38.866 -12.925 6.498 2.953 0.822 -0.000 C19 EWG 12 EWG O20 O1 O 0 1 N N N -39.803 -13.501 5.928 2.759 2.021 -0.001 O20 EWG 13 EWG O21 O2 O 0 1 N N N -39.021 -11.804 7.193 4.212 0.344 0.001 O21 EWG 14 EWG H1 H1 H 0 1 N N N -32.289 -13.899 6.785 -3.152 -1.817 -0.008 H1 EWG 15 EWG H2 H2 H 0 1 N N N -34.723 -10.377 6.944 -1.676 2.216 0.004 H2 EWG 16 EWG H3 H3 H 0 1 N N N -30.829 -11.842 7.021 -5.083 -0.142 0.001 H3 EWG 17 EWG H4 H4 H 0 1 N N N -36.522 -11.624 6.837 0.327 1.447 -0.003 H4 EWG 18 EWG H5 H5 H 0 1 N N N -38.263 -15.503 6.141 3.038 -1.875 -0.003 H5 EWG 19 EWG H6 H6 H 0 1 N N N -35.993 -16.500 6.174 1.135 -3.429 0.001 H6 EWG 20 EWG H7 H7 H 0 1 N N N -34.017 -15.062 6.467 -1.167 -2.566 0.005 H7 EWG 21 EWG H8 H8 H 0 1 N N N -39.934 -11.542 7.172 4.929 0.993 0.001 H8 EWG 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 EWG O20 C19 DOUB N N 1 EWG C16 C17 DOUB Y N 2 EWG C16 C15 SING Y N 3 EWG C17 C18 SING Y N 4 EWG C15 C19 SING N N 5 EWG C15 C14 DOUB Y N 6 EWG C18 C13 DOUB Y N 7 EWG C19 O21 SING N N 8 EWG C14 C13 SING Y N 9 EWG C13 C2 SING N N 10 EWG C2 C3 DOUB Y N 11 EWG C2 C6 SING Y N 12 EWG C3 N4 SING Y N 13 EWG C6 N5 DOUB Y N 14 EWG N4 N5 SING Y N 15 EWG C3 H1 SING N N 16 EWG C6 H2 SING N N 17 EWG N4 H3 SING N N 18 EWG C14 H4 SING N N 19 EWG C16 H5 SING N N 20 EWG C17 H6 SING N N 21 EWG C18 H7 SING N N 22 EWG O21 H8 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 EWG SMILES ACDLabs 12.01 "c1(cnnc1)c2cc(C(O)=O)ccc2" EWG InChI InChI 1.03 "InChI=1S/C10H8N2O2/c13-10(14)8-3-1-2-7(4-8)9-5-11-12-6-9/h1-6H,(H,11,12)(H,13,14)" EWG InChIKey InChI 1.03 BXSUQWZHUHROLP-UHFFFAOYSA-N EWG SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(c1)c2c[nH]nc2" EWG SMILES CACTVS 3.385 "OC(=O)c1cccc(c1)c2c[nH]nc2" EWG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)c2c[nH]nc2" EWG SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)c2c[nH]nc2" # 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 EWG "SYSTEMATIC NAME" ACDLabs 12.01 "3-(1H-pyrazol-4-yl)benzoic acid" EWG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(1~{H}-pyrazol-4-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 EWG "Create component" 2018-02-06 RCSB EWG "Initial release" 2018-04-04 RCSB #