data_UQJ # _chem_comp.id UQJ _chem_comp.name "3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H7 F2 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-27 _chem_comp.pdbx_modified_date 2020-06-05 _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 175.136 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UQJ _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 5RHH _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 UQJ N1 N1 N 0 1 N N N 12.615 14.272 -38.724 0.709 3.014 0.105 N1 UQJ 1 UQJ C4 C1 C 0 1 Y N N 13.734 11.501 -36.927 -0.120 -0.654 -0.192 C4 UQJ 2 UQJ C5 C2 C 0 1 N N N 15.201 11.718 -36.628 1.144 -1.457 -0.359 C5 UQJ 3 UQJ N N2 N 0 1 Y N N 11.756 10.713 -36.593 -2.233 -0.073 0.009 N UQJ 4 UQJ C C3 C 0 1 N N N 10.633 10.032 -35.928 -3.690 -0.194 0.099 C UQJ 5 UQJ O O1 O 0 1 N N N 12.794 12.651 -40.228 2.071 1.280 -0.158 O UQJ 6 UQJ C1 C4 C 0 1 Y N N 11.620 11.472 -37.666 -1.536 1.072 0.075 C1 UQJ 7 UQJ C2 C5 C 0 1 Y N N 12.805 12.032 -37.939 -0.199 0.750 -0.051 C2 UQJ 8 UQJ C3 C6 C 0 1 N N N 12.822 12.980 -39.041 0.934 1.693 -0.038 C3 UQJ 9 UQJ F F1 F 0 1 N N N 15.900 10.487 -36.815 2.198 -0.809 0.294 F UQJ 10 UQJ F1 F2 F 0 1 N N N 15.718 12.617 -37.419 0.965 -2.729 0.195 F1 UQJ 11 UQJ N2 N3 N 0 1 Y N N 13.033 10.672 -36.106 -1.333 -1.132 -0.159 N2 UQJ 12 UQJ H4 H1 H 0 1 N N N 12.443 14.943 -39.446 1.454 3.635 0.113 H4 UQJ 13 UQJ H5 H2 H 0 1 N N N 12.633 14.561 -37.767 -0.199 3.345 0.197 H5 UQJ 14 UQJ H6 H3 H 0 1 N N N 15.290 12.024 -35.575 1.377 -1.552 -1.419 H6 UQJ 15 UQJ H2 H4 H 0 1 N N N 10.997 9.519 -35.025 -4.123 -0.123 -0.899 H2 UQJ 16 UQJ H H5 H 0 1 N N N 9.870 10.773 -35.646 -3.948 -1.158 0.539 H UQJ 17 UQJ H1 H6 H 0 1 N N N 10.192 9.295 -36.616 -4.084 0.607 0.724 H1 UQJ 18 UQJ H3 H7 H 0 1 N N N 10.708 11.616 -38.227 -1.945 2.063 0.201 H3 UQJ 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 UQJ C N SING N N 1 UQJ N C1 SING Y N 2 UQJ C1 C2 DOUB Y N 3 UQJ C3 C2 SING N N 4 UQJ O C3 DOUB N N 5 UQJ N1 C3 SING N N 6 UQJ C2 C4 SING Y N 7 UQJ N2 C4 DOUB Y N 8 UQJ N N2 SING Y N 9 UQJ C4 C5 SING N N 10 UQJ F C5 SING N N 11 UQJ C5 F1 SING N N 12 UQJ N1 H4 SING N N 13 UQJ N1 H5 SING N N 14 UQJ C5 H6 SING N N 15 UQJ C H2 SING N N 16 UQJ C H SING N N 17 UQJ C H1 SING N N 18 UQJ C1 H3 SING N N 19 # # 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 UQJ SMILES ACDLabs 12.01 "NC(=O)c1c(C(F)F)nn(c1)C" UQJ InChI InChI 1.03 "InChI=1S/C6H7F2N3O/c1-11-2-3(6(9)12)4(10-11)5(7)8/h2,5H,1H3,(H2,9,12)" UQJ InChIKey InChI 1.03 XNXCINUKGNQCEZ-UHFFFAOYSA-N UQJ SMILES_CANONICAL CACTVS 3.385 "Cn1cc(C(N)=O)c(n1)C(F)F" UQJ SMILES CACTVS 3.385 "Cn1cc(C(N)=O)c(n1)C(F)F" UQJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(c(n1)C(F)F)C(=O)N" UQJ SMILES "OpenEye OEToolkits" 2.0.7 "Cn1cc(c(n1)C(F)F)C(=O)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 UQJ "SYSTEMATIC NAME" ACDLabs 12.01 "3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide" UQJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[bis(fluoranyl)methyl]-1-methyl-pyrazole-4-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UQJ "Create component" 2020-05-27 RCSB UQJ "Initial release" 2020-06-10 RCSB ##