data_ODK # _chem_comp.id ODK _chem_comp.name "3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-Pyridin-2-yl-2H-pyrazole-3-carboxylic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-12 _chem_comp.pdbx_modified_date 2020-06-17 _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 189.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ODK _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 3ODK _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 ODK C12 C12 C 0 1 Y N N 39.182 -19.024 11.851 2.564 1.130 -0.001 C12 ODK 1 ODK C14 C14 C 0 1 Y N N 39.467 -20.190 12.536 3.921 0.859 -0.001 C14 ODK 2 ODK C13 C13 C 0 1 Y N N 39.835 -20.100 13.868 4.332 -0.467 0.000 C13 ODK 3 ODK C11 C11 C 0 1 Y N N 39.903 -18.850 14.476 3.382 -1.471 0.000 C11 ODK 4 ODK N8 N8 N 0 1 Y N N 39.614 -17.740 13.807 2.095 -1.185 0.000 N8 ODK 5 ODK C7 C7 C 0 1 Y N N 39.269 -17.799 12.505 1.662 0.068 -0.001 C7 ODK 6 ODK C4 C4 C 0 1 Y N N 38.952 -16.637 11.813 0.204 0.343 -0.001 C4 ODK 7 ODK C2 C2 C 0 1 Y N N 39.394 -15.393 12.035 -0.823 -0.620 -0.001 C2 ODK 8 ODK C1 C1 C 0 1 Y N N 38.750 -14.663 11.117 -2.001 0.104 -0.001 C1 ODK 9 ODK C6 C6 C 0 1 N N N 38.877 -13.152 10.883 -3.367 -0.439 -0.000 C6 ODK 10 ODK O10 O10 O 0 1 N N N 38.790 -12.695 9.740 -3.543 -1.642 0.001 O10 ODK 11 ODK O9 O9 O 0 1 N N N 39.078 -12.384 11.827 -4.425 0.397 -0.001 O9 ODK 12 ODK N5 N5 N 0 1 Y N N 37.957 -15.445 10.389 -1.645 1.424 -0.002 N5 ODK 13 ODK N3 N3 N 0 1 Y N N 38.074 -16.604 10.807 -0.365 1.530 0.004 N3 ODK 14 ODK H12 H12 H 0 1 N N N 38.893 -19.064 10.811 2.209 2.150 0.003 H12 ODK 15 ODK H14 H14 H 0 1 N N N 39.404 -21.149 12.044 4.645 1.661 -0.001 H14 ODK 16 ODK H13 H13 H 0 1 N N N 40.067 -20.992 14.430 5.384 -0.712 -0.000 H13 ODK 17 ODK H11 H11 H 0 1 N N N 40.197 -18.781 15.513 3.698 -2.504 0.001 H11 ODK 18 ODK H2 H2 H 0 1 N N N 40.102 -15.058 12.778 -0.714 -1.694 -0.000 H2 ODK 19 ODK HO9 HO9 H 0 1 N N N 39.139 -11.493 11.503 -5.304 -0.007 -0.000 HO9 ODK 20 ODK HN5 HN5 H 0 1 N N N 37.369 -15.148 9.636 -2.266 2.169 -0.002 HN5 ODK 21 # # 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 ODK C12 C7 DOUB Y N 1 ODK C12 C14 SING Y N 2 ODK C12 H12 SING N N 3 ODK C14 C13 DOUB Y N 4 ODK C14 H14 SING N N 5 ODK C13 C11 SING Y N 6 ODK C13 H13 SING N N 7 ODK N8 C11 DOUB Y N 8 ODK C11 H11 SING N N 9 ODK C7 N8 SING Y N 10 ODK C4 C7 SING Y N 11 ODK N3 C4 DOUB Y N 12 ODK C4 C2 SING Y N 13 ODK C1 C2 DOUB Y N 14 ODK C2 H2 SING N N 15 ODK N5 C1 SING Y N 16 ODK C6 C1 SING N N 17 ODK O10 C6 DOUB N N 18 ODK C6 O9 SING N N 19 ODK O9 HO9 SING N N 20 ODK N5 N3 SING Y N 21 ODK N5 HN5 SING N N 22 # # 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 ODK SMILES ACDLabs 12.01 "O=C(O)c1cc(nn1)c2ncccc2" ODK SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1[nH]nc(c1)c2ccccn2" ODK SMILES CACTVS 3.370 "OC(=O)c1[nH]nc(c1)c2ccccn2" ODK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccnc(c1)c2cc([nH]n2)C(=O)O" ODK SMILES "OpenEye OEToolkits" 1.7.0 "c1ccnc(c1)c2cc([nH]n2)C(=O)O" ODK InChI InChI 1.03 "InChI=1S/C9H7N3O2/c13-9(14)8-5-7(11-12-8)6-3-1-2-4-10-6/h1-5H,(H,11,12)(H,13,14)" ODK InChIKey InChI 1.03 SJBWHTBPIJXUFP-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 ODK "SYSTEMATIC NAME" ACDLabs 12.01 "3-(pyridin-2-yl)-1H-pyrazole-5-carboxylic acid" ODK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-pyridin-2-yl-1H-pyrazole-5-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 ODK "Create component" 2010-08-12 RCSB ODK "Modify aromatic_flag" 2011-06-04 RCSB ODK "Modify descriptor" 2011-06-04 RCSB ODK "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ODK _pdbx_chem_comp_synonyms.name "5-Pyridin-2-yl-2H-pyrazole-3-carboxylic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##