data_ZZA # _chem_comp.id ZZA _chem_comp.name "1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC 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 2007-09-27 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _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 ZZA _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 2VCW _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 ZZA O1 O1 O 0 1 N N N 4.670 12.177 4.899 4.670 12.177 4.899 O1 ZZA 1 ZZA C2 C2 C 0 1 N N N 4.367 13.417 4.475 4.367 13.417 4.475 C2 ZZA 2 ZZA O3 O3 O 0 1 N N N 3.948 14.225 5.279 3.948 14.225 5.279 O3 ZZA 3 ZZA C4 C4 C 0 1 Y N N 4.540 13.798 3.055 4.540 13.798 3.055 C4 ZZA 4 ZZA C5 C5 C 0 1 Y N N 5.074 12.993 2.016 5.074 12.993 2.016 C5 ZZA 5 ZZA N6 N6 N 0 1 Y N N 5.062 13.698 0.909 5.062 13.698 0.909 N6 ZZA 6 ZZA N7 N7 N 0 1 Y N N 4.522 14.971 1.176 4.522 14.971 1.176 N7 ZZA 7 ZZA C8 C8 C 0 1 Y N N 4.218 15.023 2.491 4.218 15.023 2.491 C8 ZZA 8 ZZA C9 C9 C 0 1 Y N N 4.354 16.024 0.246 4.354 16.024 0.246 C9 ZZA 9 ZZA C10 C10 C 0 1 Y N N 3.384 17.013 0.451 3.384 17.013 0.451 C10 ZZA 10 ZZA C11 C11 C 0 1 Y N N 3.246 18.048 -0.457 3.246 18.048 -0.457 C11 ZZA 11 ZZA C12 C12 C 0 1 Y N N 4.061 18.113 -1.578 4.061 18.113 -1.578 C12 ZZA 12 ZZA C13 C13 C 0 1 Y N N 5.021 17.136 -1.796 5.021 17.136 -1.796 C13 ZZA 13 ZZA C14 C14 C 0 1 Y N N 5.170 16.099 -0.884 5.170 16.099 -0.884 C14 ZZA 14 ZZA H1 H1 H 0 1 N N N 4.500 12.110 5.831 4.500 12.110 5.831 H1 ZZA 15 ZZA H5 H5 H 0 1 N N N 5.428 11.978 2.118 5.428 11.978 2.118 H5 ZZA 16 ZZA H8 H8 H 0 1 N N N 3.798 15.871 3.012 3.798 15.870 3.012 H8 ZZA 17 ZZA H10 H10 H 0 1 N N N 2.743 16.968 1.319 2.743 16.968 1.319 H10 ZZA 18 ZZA H14 H14 H 0 1 N N N 5.924 15.344 -1.051 5.924 15.344 -1.051 H14 ZZA 19 ZZA H11 H11 H 0 1 N N N 2.499 18.810 -0.292 2.499 18.810 -0.292 H11 ZZA 20 ZZA H12 H12 H 0 1 N N N 3.948 18.925 -2.281 3.948 18.925 -2.281 H12 ZZA 21 ZZA H13 H13 H 0 1 N N N 5.651 17.181 -2.672 5.651 17.181 -2.672 H13 ZZA 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 ZZA O1 C2 SING N N 1 ZZA C2 O3 DOUB N N 2 ZZA C2 C4 SING N N 3 ZZA C4 C5 SING Y N 4 ZZA C4 C8 DOUB Y N 5 ZZA C5 N6 DOUB Y N 6 ZZA N6 N7 SING Y N 7 ZZA N7 C8 SING Y N 8 ZZA N7 C9 SING Y N 9 ZZA C9 C10 SING Y N 10 ZZA C9 C14 DOUB Y N 11 ZZA C10 C11 DOUB Y N 12 ZZA C11 C12 SING Y N 13 ZZA C12 C13 DOUB Y N 14 ZZA C13 C14 SING Y N 15 ZZA O1 H1 SING N N 16 ZZA C5 H5 SING N N 17 ZZA C8 H8 SING N N 18 ZZA C10 H10 SING N N 19 ZZA C14 H14 SING N N 20 ZZA C11 H11 SING N N 21 ZZA C12 H12 SING N N 22 ZZA C13 H13 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 ZZA SMILES ACDLabs 10.04 "O=C(O)c1cn(nc1)c2ccccc2" ZZA SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1cnn(c1)c2ccccc2" ZZA SMILES CACTVS 3.341 "OC(=O)c1cnn(c1)c2ccccc2" ZZA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)n2cc(cn2)C(=O)O" ZZA SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)n2cc(cn2)C(=O)O" ZZA InChI InChI 1.03 "InChI=1S/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14)" ZZA InChIKey InChI 1.03 ZROILLPDIUNLSE-UHFFFAOYSA-N # 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 ZZA "SYSTEMATIC NAME" ACDLabs 10.04 "1-phenyl-1H-pyrazole-4-carboxylic acid" ZZA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-phenylpyrazole-4-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 ZZA "Create component" 2007-09-27 RCSB ZZA "Modify aromatic_flag" 2011-06-04 RCSB ZZA "Modify descriptor" 2011-06-04 RCSB #