data_RKV # _chem_comp.id RKV _chem_comp.name "3-(furan-2-yl)-1-methyl-1H-pyrazole-5-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-13 _chem_comp.pdbx_modified_date 2020-07-10 _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 192.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RKV _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 6VS6 _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 RKV C10 C1 C 0 1 Y N N 68.931 81.753 27.698 -0.330 0.844 -0.003 C10 RKV 1 RKV C01 C2 C 0 1 Y N N 68.242 77.253 26.245 4.079 0.955 -0.001 C01 RKV 2 RKV C02 C3 C 0 1 Y N N 67.141 77.603 27.026 4.294 -0.375 0.002 C02 RKV 3 RKV C03 C4 C 0 1 Y N N 67.441 78.913 27.527 3.028 -0.997 0.002 C03 RKV 4 RKV C04 C5 C 0 1 Y N N 68.698 79.226 27.005 2.103 -0.002 0.000 C04 RKV 5 RKV O05 O1 O 0 1 Y N N 69.109 78.229 26.268 2.754 1.177 -0.002 O05 RKV 6 RKV C06 C6 C 0 1 Y N N 69.466 80.528 27.248 0.635 -0.182 -0.001 C06 RKV 7 RKV N07 N1 N 0 1 Y N N 70.749 80.731 27.072 -0.009 -1.333 0.001 N07 RKV 8 RKV N08 N2 N 0 1 Y N N 71.072 81.983 27.374 -1.279 -1.144 -0.001 N08 RKV 9 RKV C09 C7 C 0 1 Y N N 70.018 82.653 27.758 -1.551 0.196 -0.003 C09 RKV 10 RKV C11 C8 C 0 1 N N N 69.985 84.115 28.192 -2.881 0.824 0.000 C11 RKV 11 RKV O12 O2 O 0 1 N N N 69.012 84.857 27.869 -2.980 2.035 0.003 O12 RKV 12 RKV O13 O3 O 0 1 N N N 70.946 84.558 28.881 -3.989 0.056 0.001 O13 RKV 13 RKV C14 C9 C 0 1 N N N 72.411 82.536 27.290 -2.287 -2.207 -0.000 C14 RKV 14 RKV H1 H1 H 0 1 N N N 67.901 81.961 27.946 -0.154 1.909 -0.001 H1 RKV 15 RKV H2 H2 H 0 1 N N N 68.359 76.324 25.707 4.845 1.716 0.002 H2 RKV 16 RKV H3 H3 H 0 1 N N N 66.255 77.015 27.213 5.253 -0.871 0.003 H3 RKV 17 RKV H4 H4 H 0 1 N N N 66.827 79.526 28.170 2.833 -2.059 0.004 H4 RKV 18 RKV H5 H5 H 0 1 N N N 70.796 85.474 29.083 -4.840 0.515 0.003 H5 RKV 19 RKV H6 H6 H 0 1 N N N 73.107 81.760 26.940 -2.538 -2.469 1.027 H6 RKV 20 RKV H7 H7 H 0 1 N N N 72.416 83.379 26.583 -3.182 -1.859 -0.516 H7 RKV 21 RKV H8 H8 H 0 1 N N N 72.725 82.889 28.283 -1.891 -3.084 -0.513 H8 RKV 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 RKV C01 O05 SING Y N 1 RKV C01 C02 DOUB Y N 2 RKV O05 C04 SING Y N 3 RKV C04 C06 SING N N 4 RKV C04 C03 DOUB Y N 5 RKV C02 C03 SING Y N 6 RKV N07 C06 DOUB Y N 7 RKV N07 N08 SING Y N 8 RKV C06 C10 SING Y N 9 RKV C14 N08 SING N N 10 RKV N08 C09 SING Y N 11 RKV C10 C09 DOUB Y N 12 RKV C09 C11 SING N N 13 RKV O12 C11 DOUB N N 14 RKV C11 O13 SING N N 15 RKV C10 H1 SING N N 16 RKV C01 H2 SING N N 17 RKV C02 H3 SING N N 18 RKV C03 H4 SING N N 19 RKV O13 H5 SING N N 20 RKV C14 H6 SING N N 21 RKV C14 H7 SING N N 22 RKV C14 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 RKV SMILES ACDLabs 12.01 "c1c(n(nc1c2ccco2)C)C(O)=O" RKV InChI InChI 1.03 "InChI=1S/C9H8N2O3/c1-11-7(9(12)13)5-6(10-11)8-3-2-4-14-8/h2-5H,1H3,(H,12,13)" RKV InChIKey InChI 1.03 MOPCEJWYTICWJM-UHFFFAOYSA-N RKV SMILES_CANONICAL CACTVS 3.385 "Cn1nc(cc1C(O)=O)c2occc2" RKV SMILES CACTVS 3.385 "Cn1nc(cc1C(O)=O)c2occc2" RKV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(cc(n1)c2ccco2)C(=O)O" RKV SMILES "OpenEye OEToolkits" 2.0.7 "Cn1c(cc(n1)c2ccco2)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 RKV "SYSTEMATIC NAME" ACDLabs 12.01 "3-(furan-2-yl)-1-methyl-1H-pyrazole-5-carboxylic acid" RKV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-(furan-2-yl)-2-methyl-pyrazole-3-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 RKV "Create component" 2020-02-13 RCSB RKV "Initial release" 2020-07-15 RCSB ##