data_SNJ # _chem_comp.id SNJ _chem_comp.name "2,5-diphenyl-4~{H}-pyrazol-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-11 _chem_comp.pdbx_modified_date 2020-07-17 _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 236.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SNJ _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 5R90 _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 SNJ N1 N1 N 0 1 N N N 49.406 115.505 33.373 -1.054 -0.390 -0.001 N1 SNJ 1 SNJ C4 C1 C 0 1 Y N N 51.380 115.314 31.932 -2.481 1.559 -0.000 C4 SNJ 2 SNJ C5 C2 C 0 1 Y N N 52.677 115.723 31.657 -3.744 2.116 -0.003 C5 SNJ 3 SNJ C6 C3 C 0 1 Y N N 53.286 116.721 32.413 -4.861 1.301 -0.004 C6 SNJ 4 SNJ C7 C4 C 0 1 Y N N 52.609 117.341 33.461 -4.718 -0.074 -0.002 C7 SNJ 5 SNJ C8 C5 C 0 1 Y N N 51.316 116.942 33.758 -3.457 -0.638 0.001 C8 SNJ 6 SNJ C10 C6 C 0 1 Y N N 45.331 115.643 35.490 3.626 -0.891 -0.002 C10 SNJ 7 SNJ C13 C7 C 0 1 Y N N 44.991 118.410 35.342 4.197 1.824 0.008 C13 SNJ 8 SNJ N N2 N 0 1 N N N 48.492 116.456 33.811 0.130 0.340 0.001 N SNJ 9 SNJ C C8 C 0 1 N N N 48.904 114.162 33.421 -0.810 -1.717 0.001 C SNJ 10 SNJ O O1 O 0 1 N N N 49.503 113.161 33.073 -1.626 -2.615 -0.000 O SNJ 11 SNJ C1 C9 C 0 1 N N N 47.503 114.305 33.989 0.701 -1.847 0.004 C1 SNJ 12 SNJ C11 C10 C 0 1 Y N N 44.253 116.242 36.128 4.936 -0.460 -0.012 C11 SNJ 13 SNJ C12 C11 C 0 1 Y N N 44.084 117.625 36.057 5.222 0.894 -0.006 C12 SNJ 14 SNJ C14 C12 C 0 1 Y N N 46.074 117.817 34.702 2.882 1.407 0.006 C14 SNJ 15 SNJ C2 C13 C 0 1 N N N 47.402 115.796 34.183 1.184 -0.412 0.004 C2 SNJ 16 SNJ C3 C14 C 0 1 Y N N 50.716 115.928 32.997 -2.333 0.178 0.002 C3 SNJ 17 SNJ C9 C15 C 0 1 Y N N 46.242 116.436 34.785 2.587 0.042 0.006 C9 SNJ 18 SNJ H1 H1 H 0 1 N N N 50.900 114.547 31.343 -1.609 2.196 -0.004 H1 SNJ 19 SNJ H2 H2 H 0 1 N N N 53.221 115.261 30.846 -3.860 3.190 -0.004 H2 SNJ 20 SNJ H3 H3 H 0 1 N N N 54.298 117.019 32.184 -5.848 1.740 -0.007 H3 SNJ 21 SNJ H4 H4 H 0 1 N N N 53.086 118.122 34.034 -5.592 -0.708 -0.002 H4 SNJ 22 SNJ H5 H5 H 0 1 N N N 50.775 117.408 34.568 -3.345 -1.712 0.002 H5 SNJ 23 SNJ H6 H6 H 0 1 N N N 45.465 114.572 35.538 3.405 -1.948 -0.007 H6 SNJ 24 SNJ H7 H7 H 0 1 N N N 44.851 119.479 35.286 4.428 2.880 0.012 H7 SNJ 25 SNJ H8 H8 H 0 1 N N N 46.744 113.941 33.281 1.038 -2.365 0.902 H8 SNJ 26 SNJ H9 H9 H 0 1 N N N 47.401 113.769 34.944 1.042 -2.367 -0.891 H9 SNJ 27 SNJ H10 H10 H 0 1 N N N 43.547 115.638 36.678 5.741 -1.180 -0.022 H10 SNJ 28 SNJ H11 H11 H 0 1 N N N 43.248 118.091 36.557 6.249 1.227 -0.013 H11 SNJ 29 SNJ H12 H12 H 0 1 N N N 46.777 118.420 34.147 2.084 2.134 0.004 H12 SNJ 30 # # 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 SNJ C5 C4 DOUB Y N 1 SNJ C5 C6 SING Y N 2 SNJ C4 C3 SING Y N 3 SNJ C6 C7 DOUB Y N 4 SNJ C3 N1 SING N N 5 SNJ C3 C8 DOUB Y N 6 SNJ O C DOUB N N 7 SNJ N1 C SING N N 8 SNJ N1 N SING N N 9 SNJ C C1 SING N N 10 SNJ C7 C8 SING Y N 11 SNJ N C2 DOUB N N 12 SNJ C1 C2 SING N N 13 SNJ C2 C9 SING N N 14 SNJ C14 C9 DOUB Y N 15 SNJ C14 C13 SING Y N 16 SNJ C9 C10 SING Y N 17 SNJ C13 C12 DOUB Y N 18 SNJ C10 C11 DOUB Y N 19 SNJ C12 C11 SING Y N 20 SNJ C4 H1 SING N N 21 SNJ C5 H2 SING N N 22 SNJ C6 H3 SING N N 23 SNJ C7 H4 SING N N 24 SNJ C8 H5 SING N N 25 SNJ C10 H6 SING N N 26 SNJ C13 H7 SING N N 27 SNJ C1 H8 SING N N 28 SNJ C1 H9 SING N N 29 SNJ C11 H10 SING N N 30 SNJ C12 H11 SING N N 31 SNJ C14 H12 SING N N 32 # # 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 SNJ InChI InChI 1.03 "InChI=1S/C15H12N2O/c18-15-11-14(12-7-3-1-4-8-12)16-17(15)13-9-5-2-6-10-13/h1-10H,11H2" SNJ InChIKey InChI 1.03 MZKALFCNIJHTJG-UHFFFAOYSA-N SNJ SMILES_CANONICAL CACTVS 3.385 "O=C1CC(=NN1c2ccccc2)c3ccccc3" SNJ SMILES CACTVS 3.385 "O=C1CC(=NN1c2ccccc2)c3ccccc3" SNJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2=NN(C(=O)C2)c3ccccc3" SNJ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2=NN(C(=O)C2)c3ccccc3" # _pdbx_chem_comp_identifier.comp_id SNJ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2,5-diphenyl-4~{H}-pyrazol-3-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SNJ "Create component" 2020-03-11 RCSB SNJ "Initial release" 2020-07-22 RCSB ##