data_EWD # _chem_comp.id EWD _chem_comp.name "2-phenoxy-5-(1H-pyrazol-4-yl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 N2 O3" _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 280.278 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EWD _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 6CBF _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 EWD C14 C1 C 0 1 Y N N 12.970 9.770 2.904 1.911 0.370 0.007 C14 EWD 1 EWD C15 C2 C 0 1 Y N N 12.894 10.155 1.567 0.880 1.311 0.012 C15 EWD 2 EWD C16 C3 C 0 1 Y N N 11.682 10.109 0.872 -0.436 0.899 0.012 C16 EWD 3 EWD C17 C4 C 0 1 Y N N 10.523 9.679 1.516 -0.745 -0.453 0.008 C17 EWD 4 EWD C18 C5 C 0 1 Y N N 10.619 9.282 2.849 0.284 -1.406 0.003 C18 EWD 5 EWD C19 C6 C 0 1 Y N N 11.824 9.329 3.540 1.615 -0.987 0.002 C19 EWD 6 EWD C20 C7 C 0 1 Y N N 14.263 9.815 3.638 3.326 0.821 0.000 C20 EWD 7 EWD C21 C8 C 0 1 Y N N 14.439 10.011 5.001 3.760 2.115 0.004 C21 EWD 8 EWD N22 N1 N 0 1 Y N N 15.761 9.984 5.275 5.109 2.093 -0.005 N22 EWD 9 EWD N23 N2 N 0 1 Y N N 16.404 9.761 4.060 5.524 0.756 -0.014 N23 EWD 10 EWD C24 C9 C 0 1 Y N N 15.512 9.656 3.068 4.464 -0.009 -0.004 C24 EWD 11 EWD C25 C10 C 0 1 N N N 9.426 8.814 3.617 -0.038 -2.845 -0.000 C25 EWD 12 EWD O26 O1 O 0 1 N N N 9.115 7.607 3.572 -1.198 -3.207 0.001 O26 EWD 13 EWD O27 O2 O 0 1 N N N 8.802 9.657 4.299 0.953 -3.758 -0.005 O27 EWD 14 EWD O28 O3 O 0 1 N N N 9.315 9.595 0.841 -2.041 -0.854 0.010 O28 EWD 15 EWD C29 C11 C 0 1 Y N N 8.518 10.623 0.367 -3.005 0.104 0.002 C29 EWD 16 EWD C30 C12 C 0 1 Y N N 8.485 11.891 0.965 -3.496 0.586 -1.202 C30 EWD 17 EWD C31 C13 C 0 1 Y N N 7.653 12.883 0.442 -4.476 1.560 -1.207 C31 EWD 18 EWD C32 C14 C 0 1 Y N N 6.851 12.614 -0.670 -4.967 2.055 -0.012 C32 EWD 19 EWD C33 C15 C 0 1 Y N N 6.873 11.354 -1.262 -4.478 1.576 1.190 C33 EWD 20 EWD C34 C16 C 0 1 Y N N 7.699 10.361 -0.739 -3.503 0.598 1.200 C34 EWD 21 EWD H1 H1 H 0 1 N N N 13.785 10.494 1.060 1.114 2.365 0.016 H1 EWD 22 EWD H2 H2 H 0 1 N N N 11.644 10.407 -0.165 -1.229 1.633 0.016 H2 EWD 23 EWD H3 H3 H 0 1 N N N 11.865 9.021 4.574 2.413 -1.715 -0.005 H3 EWD 24 EWD H4 H4 H 0 1 N N N 13.649 10.160 5.723 3.136 2.996 0.011 H4 EWD 25 EWD H5 H5 H 0 1 N N N 16.192 10.101 6.170 5.690 2.869 -0.005 H5 EWD 26 EWD H6 H6 H 0 1 N N N 15.727 9.481 2.024 4.461 -1.089 -0.003 H6 EWD 27 EWD H7 H7 H 0 1 N N N 8.085 9.230 4.753 0.692 -4.689 -0.007 H7 EWD 28 EWD H8 H8 H 0 1 N N N 9.101 12.100 1.827 -3.113 0.201 -2.135 H8 EWD 29 EWD H9 H9 H 0 1 N N N 7.629 13.861 0.899 -4.859 1.936 -2.144 H9 EWD 30 EWD H10 H10 H 0 1 N N N 6.212 13.386 -1.072 -5.733 2.816 -0.018 H10 EWD 31 EWD H11 H11 H 0 1 N N N 6.253 11.147 -2.122 -4.866 1.961 2.121 H11 EWD 32 EWD H12 H12 H 0 1 N N N 7.708 9.380 -1.191 -3.122 0.224 2.139 H12 EWD 33 # 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 EWD C33 C34 DOUB Y N 1 EWD C33 C32 SING Y N 2 EWD C34 C29 SING Y N 3 EWD C32 C31 DOUB Y N 4 EWD C29 O28 SING N N 5 EWD C29 C30 DOUB Y N 6 EWD C31 C30 SING Y N 7 EWD O28 C17 SING N N 8 EWD C16 C17 DOUB Y N 9 EWD C16 C15 SING Y N 10 EWD C17 C18 SING Y N 11 EWD C15 C14 DOUB Y N 12 EWD C18 C19 DOUB Y N 13 EWD C18 C25 SING N N 14 EWD C14 C19 SING Y N 15 EWD C14 C20 SING N N 16 EWD C24 C20 SING Y N 17 EWD C24 N23 DOUB Y N 18 EWD O26 C25 DOUB N N 19 EWD C25 O27 SING N N 20 EWD C20 C21 DOUB Y N 21 EWD N23 N22 SING Y N 22 EWD C21 N22 SING Y N 23 EWD C15 H1 SING N N 24 EWD C16 H2 SING N N 25 EWD C19 H3 SING N N 26 EWD C21 H4 SING N N 27 EWD N22 H5 SING N N 28 EWD C24 H6 SING N N 29 EWD O27 H7 SING N N 30 EWD C30 H8 SING N N 31 EWD C31 H9 SING N N 32 EWD C32 H10 SING N N 33 EWD C33 H11 SING N N 34 EWD C34 H12 SING N N 35 # 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 EWD SMILES ACDLabs 12.01 "c1(cc(c(cc1)Oc2ccccc2)C(O)=O)c3cnnc3" EWD InChI InChI 1.03 "InChI=1S/C16H12N2O3/c19-16(20)14-8-11(12-9-17-18-10-12)6-7-15(14)21-13-4-2-1-3-5-13/h1-10H,(H,17,18)(H,19,20)" EWD InChIKey InChI 1.03 GTIPHUDSAYUQQM-UHFFFAOYSA-N EWD SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc(ccc1Oc2ccccc2)c3c[nH]nc3" EWD SMILES CACTVS 3.385 "OC(=O)c1cc(ccc1Oc2ccccc2)c3c[nH]nc3" EWD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Oc2ccc(cc2C(=O)O)c3c[nH]nc3" EWD SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Oc2ccc(cc2C(=O)O)c3c[nH]nc3" # 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 EWD "SYSTEMATIC NAME" ACDLabs 12.01 "2-phenoxy-5-(1H-pyrazol-4-yl)benzoic acid" EWD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-phenoxy-5-(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 EWD "Create component" 2018-02-06 RCSB EWD "Initial release" 2018-04-04 RCSB #