data_LEJ # _chem_comp.id LEJ _chem_comp.name "1-(difluoromethyl)-N-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 F3 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-22 _chem_comp.pdbx_modified_date 2019-05-03 _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 269.223 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LEJ _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 5QOT _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 LEJ N1 N1 N 0 1 Y N N -37.135 23.957 75.430 -3.468 0.374 -0.225 N1 LEJ 1 LEJ N3 N2 N 0 1 N N N -39.610 21.556 77.737 0.438 -1.133 0.026 N3 LEJ 2 LEJ C4 C1 C 0 1 Y N N -37.530 22.324 76.792 -2.008 -1.171 -0.043 C4 LEJ 3 LEJ C5 C2 C 0 1 N N N -38.302 21.309 77.558 -0.701 -1.852 0.057 C5 LEJ 4 LEJ C6 C3 C 0 1 N N N -40.498 20.600 78.394 1.734 -1.808 0.126 C6 LEJ 5 LEJ C7 C4 C 0 1 Y N N -40.138 20.360 79.841 2.840 -0.786 0.067 C7 LEJ 6 LEJ C8 C5 C 0 1 Y N N -39.759 19.103 80.288 3.311 -0.210 1.232 C8 LEJ 7 LEJ C10 C6 C 0 1 Y N N -39.488 19.946 82.484 4.868 1.091 -0.041 C10 LEJ 8 LEJ C1 C7 C 0 1 N N N -37.455 25.047 74.518 -4.054 1.709 -0.368 C1 LEJ 9 LEJ C11 C8 C 0 1 Y N N -39.853 21.199 82.090 4.400 0.508 -1.207 C11 LEJ 10 LEJ C12 C9 C 0 1 Y N N -40.183 21.394 80.758 3.386 -0.429 -1.152 C12 LEJ 11 LEJ C2 C10 C 0 1 Y N N -35.919 23.523 75.849 -4.174 -0.775 -0.143 C2 LEJ 12 LEJ C3 C11 C 0 1 Y N N -36.139 22.487 76.709 -3.282 -1.786 -0.026 C3 LEJ 13 LEJ C9 C12 C 0 1 Y N N -39.424 18.888 81.617 4.324 0.728 1.179 C9 LEJ 14 LEJ F1 F1 F 0 1 N N N -38.321 24.635 73.592 -5.308 1.736 0.250 F1 LEJ 15 LEJ F2 F2 F 0 1 N N N -38.052 26.057 75.161 -3.216 2.653 0.236 F2 LEJ 16 LEJ F3 F3 F 0 1 N N N -39.157 19.752 83.792 5.860 2.007 -0.094 F3 LEJ 17 LEJ N2 N3 N 0 1 Y N N -38.132 23.225 76.000 -2.209 0.126 -0.166 N2 LEJ 18 LEJ O1 O1 O 0 1 N N N -37.753 20.269 77.959 -0.653 -3.062 0.167 O1 LEJ 19 LEJ H1 H1 H 0 1 N N N -39.988 22.422 77.410 0.400 -0.167 -0.062 H1 LEJ 20 LEJ H2 H2 H 0 1 N N N -41.526 20.988 78.348 1.790 -2.350 1.070 H2 LEJ 21 LEJ H3 H3 H 0 1 N N N -40.443 19.643 77.855 1.843 -2.509 -0.702 H3 LEJ 22 LEJ H4 H4 H 0 1 N N N -39.724 18.279 79.591 2.886 -0.493 2.184 H4 LEJ 23 LEJ H5 H5 H 0 1 N N N -36.524 25.393 74.045 -4.164 1.946 -1.426 H5 LEJ 24 LEJ H6 H6 H 0 1 N N N -39.884 22.016 82.795 4.827 0.787 -2.159 H6 LEJ 25 LEJ H7 H7 H 0 1 N N N -40.483 22.378 80.428 3.020 -0.882 -2.061 H7 LEJ 26 LEJ H8 H8 H 0 1 N N N -34.959 23.922 75.557 -5.249 -0.868 -0.167 H8 LEJ 27 LEJ H9 H9 H 0 1 N N N -35.389 21.906 77.225 -3.497 -2.841 0.061 H9 LEJ 28 LEJ H10 H10 H 0 1 N N N -39.120 17.910 81.960 4.692 1.178 2.090 H10 LEJ 29 # # 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 LEJ F1 C1 SING N N 1 LEJ C1 F2 SING N N 2 LEJ C1 N1 SING N N 3 LEJ N1 C2 SING Y N 4 LEJ N1 N2 SING Y N 5 LEJ C2 C3 DOUB Y N 6 LEJ N2 C4 DOUB Y N 7 LEJ C3 C4 SING Y N 8 LEJ C4 C5 SING N N 9 LEJ C5 N3 SING N N 10 LEJ C5 O1 DOUB N N 11 LEJ N3 C6 SING N N 12 LEJ C6 C7 SING N N 13 LEJ C7 C8 DOUB Y N 14 LEJ C7 C12 SING Y N 15 LEJ C8 C9 SING Y N 16 LEJ C12 C11 DOUB Y N 17 LEJ C9 C10 DOUB Y N 18 LEJ C11 C10 SING Y N 19 LEJ C10 F3 SING N N 20 LEJ N3 H1 SING N N 21 LEJ C6 H2 SING N N 22 LEJ C6 H3 SING N N 23 LEJ C8 H4 SING N N 24 LEJ C1 H5 SING N N 25 LEJ C11 H6 SING N N 26 LEJ C12 H7 SING N N 27 LEJ C2 H8 SING N N 28 LEJ C3 H9 SING N N 29 LEJ C9 H10 SING N N 30 # # 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 LEJ SMILES ACDLabs 12.01 "n2(ccc(C(NCc1ccc(F)cc1)=O)n2)C(F)F" LEJ InChI InChI 1.03 "InChI=1S/C12H10F3N3O/c13-9-3-1-8(2-4-9)7-16-11(19)10-5-6-18(17-10)12(14)15/h1-6,12H,7H2,(H,16,19)" LEJ InChIKey InChI 1.03 VWUCCGXVOAIBBR-UHFFFAOYSA-N LEJ SMILES_CANONICAL CACTVS 3.385 "FC(F)n1ccc(n1)C(=O)NCc2ccc(F)cc2" LEJ SMILES CACTVS 3.385 "FC(F)n1ccc(n1)C(=O)NCc2ccc(F)cc2" LEJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CNC(=O)c2ccn(n2)C(F)F)F" LEJ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CNC(=O)c2ccn(n2)C(F)F)F" # # 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 LEJ "SYSTEMATIC NAME" ACDLabs 12.01 "1-(difluoromethyl)-N-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide" LEJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[bis(fluoranyl)methyl]-~{N}-[(4-fluorophenyl)methyl]pyrazole-3-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 LEJ "Create component" 2019-02-22 RCSB LEJ "Initial release" 2019-05-08 RCSB ##