data_7O4 # _chem_comp.id 7O4 _chem_comp.name "3-(furan-2-yl)-1H-pyrazole-5-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-21 _chem_comp.pdbx_modified_date 2017-04-07 _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 178.145 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7O4 _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 5TYH _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 7O4 CAD C1 C 0 1 Y N N 10.195 -41.296 -12.757 2.917 0.976 0.000 CAD 7O4 1 7O4 CAA C2 C 0 1 Y N N 9.940 -42.068 -13.841 4.136 0.268 0.004 CAA 7O4 2 7O4 CAB C3 C 0 1 Y N N 9.333 -43.189 -13.436 3.829 -1.044 0.002 CAB 7O4 3 7O4 OAC O1 O 0 1 Y N N 9.170 -43.133 -12.066 2.492 -1.173 -0.003 OAC 7O4 4 7O4 CAE C4 C 0 1 Y N N 9.751 -41.945 -11.658 1.925 0.048 -0.004 CAE 7O4 5 7O4 CAG C5 C 0 1 Y N N 9.787 -41.557 -10.287 0.473 0.331 -0.003 CAG 7O4 6 7O4 CAF C6 C 0 1 Y N N 10.056 -42.337 -9.212 -0.561 -0.626 -0.001 CAF 7O4 7 7O4 CAJ C7 C 0 1 Y N N 9.964 -41.541 -8.128 -1.734 0.105 -0.001 CAJ 7O4 8 7O4 CAL C8 C 0 1 N N N 10.158 -41.955 -6.639 -3.104 -0.429 0.001 CAL 7O4 9 7O4 OAI O2 O 0 1 N N N 11.278 -41.810 -6.104 -3.288 -1.630 0.002 OAI 7O4 10 7O4 OAM O3 O 0 1 N N N 9.182 -42.445 -6.036 -4.156 0.414 0.001 OAM 7O4 11 7O4 NAK N1 N 0 1 Y N N 9.648 -40.310 -8.539 -1.370 1.423 -0.002 NAK 7O4 12 7O4 NAH N2 N 0 1 Y N N 9.556 -40.327 -9.790 -0.089 1.523 0.002 NAH 7O4 13 7O4 H1 H1 H 0 1 N N N 10.672 -40.327 -12.769 2.796 2.050 0.004 H1 7O4 14 7O4 H2 H2 H 0 1 N N N 10.186 -41.819 -14.863 5.128 0.695 0.007 H2 7O4 15 7O4 H3 H3 H 0 1 N N N 9.022 -44.003 -14.074 4.540 -1.857 0.003 H3 7O4 16 7O4 H4 H4 H 0 1 N N N 10.297 -43.390 -9.222 -0.459 -1.701 -0.001 H4 7O4 17 7O4 H5 H5 H 0 1 N N N 9.438 -42.672 -5.150 -5.037 0.016 0.002 H5 7O4 18 7O4 H6 H6 H 0 1 N N N 9.509 -39.513 -7.951 -1.987 2.172 -0.002 H6 7O4 19 # 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 7O4 CAA CAB DOUB Y N 1 7O4 CAA CAD SING Y N 2 7O4 CAB OAC SING Y N 3 7O4 CAD CAE DOUB Y N 4 7O4 OAC CAE SING Y N 5 7O4 CAE CAG SING N N 6 7O4 CAG NAH DOUB Y N 7 7O4 CAG CAF SING Y N 8 7O4 NAH NAK SING Y N 9 7O4 CAF CAJ DOUB Y N 10 7O4 NAK CAJ SING Y N 11 7O4 CAJ CAL SING N N 12 7O4 CAL OAI DOUB N N 13 7O4 CAL OAM SING N N 14 7O4 CAD H1 SING N N 15 7O4 CAA H2 SING N N 16 7O4 CAB H3 SING N N 17 7O4 CAF H4 SING N N 18 7O4 OAM H5 SING N N 19 7O4 NAK H6 SING N N 20 # 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 7O4 SMILES ACDLabs 12.01 "c1c(occ1)c2nnc(c2)C(=O)O" 7O4 InChI InChI 1.03 "InChI=1S/C8H6N2O3/c11-8(12)6-4-5(9-10-6)7-2-1-3-13-7/h1-4H,(H,9,10)(H,11,12)" 7O4 InChIKey InChI 1.03 GKPSFQIKCROJOB-UHFFFAOYSA-N 7O4 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1[nH]nc(c1)c2occc2" 7O4 SMILES CACTVS 3.385 "OC(=O)c1[nH]nc(c1)c2occc2" 7O4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)c2cc([nH]n2)C(=O)O" 7O4 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)c2cc([nH]n2)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 7O4 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(furan-2-yl)-1H-pyrazole-5-carboxylic acid" 7O4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(furan-2-yl)-1~{H}-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 7O4 "Create component" 2016-11-21 RCSB 7O4 "Initial release" 2017-04-12 RCSB #