data_9FH # _chem_comp.id 9FH _chem_comp.name "5-methyl-1-phenyl-pyrazole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-16 _chem_comp.pdbx_modified_date 2017-06-23 _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 202.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9FH _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 5O0A _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 9FH C10 C1 C 0 1 Y N N -9.018 -8.598 -16.123 1.607 -1.649 -0.326 C10 9FH 1 9FH C15 C2 C 0 1 N N N -7.791 -9.273 -19.591 0.583 1.854 0.386 C15 9FH 2 9FH C01 C3 C 0 1 Y N N -3.574 -8.166 -17.400 -3.849 -0.798 0.634 C01 9FH 3 9FH C02 C4 C 0 1 Y N N -3.366 -7.148 -18.327 -4.334 0.354 0.044 C02 9FH 4 9FH C03 C5 C 0 1 Y N N -4.441 -6.503 -18.926 -3.470 1.224 -0.595 C03 9FH 5 9FH C04 C6 C 0 1 Y N N -5.732 -6.877 -18.584 -2.118 0.944 -0.645 C04 9FH 6 9FH C05 C7 C 0 1 Y N N -5.930 -7.892 -17.662 -1.628 -0.212 -0.053 C05 9FH 7 9FH C06 C8 C 0 1 Y N N -4.861 -8.545 -17.064 -2.499 -1.084 0.588 C06 9FH 8 9FH N07 N1 N 0 1 Y N N -7.242 -8.285 -17.313 -0.257 -0.500 -0.102 N07 9FH 9 9FH C08 C9 C 0 1 Y N N -8.067 -8.901 -18.146 0.739 0.385 0.086 C08 9FH 10 9FH C09 C10 C 0 1 Y N N -9.263 -9.125 -17.420 1.931 -0.301 -0.048 C09 9FH 11 9FH N11 N2 N 0 1 Y N N -7.785 -8.112 -16.138 0.307 -1.754 -0.358 N11 9FH 12 9FH C12 C11 C 0 1 N N N -10.495 -9.791 -17.942 3.284 0.267 0.074 C12 9FH 13 9FH O13 O1 O 0 1 N N N -11.408 -10.116 -17.146 4.363 -0.525 -0.083 O13 9FH 14 9FH O14 O2 O 0 1 N N N -10.590 -10.028 -19.175 3.428 1.449 0.317 O14 9FH 15 9FH H1 H1 H 0 1 N N N -9.703 -8.594 -15.288 2.313 -2.450 -0.487 H1 9FH 16 9FH H2 H2 H 0 1 N N N -8.091 -8.443 -20.248 0.643 2.422 -0.543 H2 9FH 17 9FH H3 H3 H 0 1 N N N -6.717 -9.472 -19.719 -0.385 2.028 0.856 H3 9FH 18 9FH H4 H4 H 0 1 N N N -8.365 -10.174 -19.854 1.378 2.174 1.059 H4 9FH 19 9FH H5 H5 H 0 1 N N N -2.729 -8.660 -16.943 -4.526 -1.473 1.136 H5 9FH 20 9FH H6 H6 H 0 1 N N N -2.358 -6.857 -18.583 -5.391 0.576 0.082 H6 9FH 21 9FH H7 H7 H 0 1 N N N -4.273 -5.719 -19.650 -3.852 2.123 -1.056 H7 9FH 22 9FH H8 H8 H 0 1 N N N -6.578 -6.380 -19.034 -1.443 1.623 -1.145 H8 9FH 23 9FH H9 H9 H 0 1 N N N -5.031 -9.336 -16.348 -2.119 -1.982 1.053 H9 9FH 24 9FH H10 H10 H 0 1 N N N -12.112 -10.536 -17.626 5.231 -0.108 0.007 H10 9FH 25 # 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 9FH C15 C08 SING N N 1 9FH O14 C12 DOUB N N 2 9FH C03 C04 DOUB Y N 3 9FH C03 C02 SING Y N 4 9FH C04 C05 SING Y N 5 9FH C02 C01 DOUB Y N 6 9FH C08 C09 DOUB Y N 7 9FH C08 N07 SING Y N 8 9FH C12 C09 SING N N 9 9FH C12 O13 SING N N 10 9FH C05 N07 SING N N 11 9FH C05 C06 DOUB Y N 12 9FH C09 C10 SING Y N 13 9FH C01 C06 SING Y N 14 9FH N07 N11 SING Y N 15 9FH N11 C10 DOUB Y N 16 9FH C10 H1 SING N N 17 9FH C15 H2 SING N N 18 9FH C15 H3 SING N N 19 9FH C15 H4 SING N N 20 9FH C01 H5 SING N N 21 9FH C02 H6 SING N N 22 9FH C03 H7 SING N N 23 9FH C04 H8 SING N N 24 9FH C06 H9 SING N N 25 9FH O13 H10 SING N N 26 # 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 9FH InChI InChI 1.03 "InChI=1S/C11H10N2O2/c1-8-10(11(14)15)7-12-13(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)" 9FH InChIKey InChI 1.03 USSMIQWDLWJQDQ-UHFFFAOYSA-N 9FH SMILES_CANONICAL CACTVS 3.385 "Cc1n(ncc1C(O)=O)c2ccccc2" 9FH SMILES CACTVS 3.385 "Cc1n(ncc1C(O)=O)c2ccccc2" 9FH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cnn1c2ccccc2)C(=O)O" 9FH SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cnn1c2ccccc2)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 9FH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-methyl-1-phenyl-pyrazole-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 9FH "Create component" 2017-05-16 EBI 9FH "Initial release" 2017-06-28 RCSB #