data_LFP # _chem_comp.id LFP _chem_comp.name "5-chloro-N-[(4-fluorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 Cl F 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 267.687 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LFP _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 5QOW _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 LFP N1 N1 N 0 1 Y N N -36.279 22.911 76.690 3.979 1.322 -0.002 N1 LFP 1 LFP N3 N2 N 0 1 N N N -40.082 20.926 78.357 -0.328 -0.351 0.000 N3 LFP 2 LFP C4 C1 C 0 1 N N N -38.752 20.737 78.299 0.972 -0.706 0.000 C4 LFP 3 LFP C5 C2 C 0 1 N N N -40.947 20.149 79.241 -1.369 -1.381 0.001 C5 LFP 4 LFP C6 C3 C 0 1 Y N N -40.463 20.101 80.671 -2.726 -0.725 0.001 C6 LFP 5 LFP C7 C4 C 0 1 Y N N -40.609 21.193 81.510 -3.345 -0.418 1.198 C7 LFP 6 LFP C8 C5 C 0 1 Y N N -40.165 21.157 82.824 -4.589 0.184 1.199 C8 LFP 7 LFP C10 C6 C 0 1 Y N N -39.423 18.903 82.490 -4.591 0.178 -1.199 C10 LFP 8 LFP C1 C7 C 0 1 N N N -34.991 23.427 76.250 5.424 1.564 -0.003 C1 LFP 9 LFP C11 C8 C 0 1 Y N N -39.879 18.952 81.181 -3.347 -0.425 -1.197 C11 LFP 10 LFP C12 C9 C 0 1 Y N N -36.554 21.816 77.436 3.385 0.117 -0.000 C12 LFP 11 LFP C2 C10 C 0 1 Y N N -38.424 22.869 76.874 1.816 1.729 -0.003 C2 LFP 12 LFP C3 C11 C 0 1 Y N N -37.960 21.765 77.586 2.019 0.330 -0.001 C3 LFP 13 LFP C9 C12 C 0 1 Y N N -39.591 20.005 83.279 -5.215 0.480 -0.000 C9 LFP 14 LFP F1 F1 F 0 1 N N N -39.159 19.955 84.570 -6.431 1.069 -0.001 F1 LFP 15 LFP N2 N3 N 0 1 Y N N -37.427 23.551 76.339 2.985 2.307 0.002 N2 LFP 16 LFP O1 O1 O 0 1 N N N -38.197 19.750 78.812 1.281 -1.883 0.001 O1 LFP 17 LFP CL1 CL1 CL 0 0 N N N -35.357 20.763 78.037 4.186 -1.424 0.001 CL1 LFP 18 LFP H1 H1 H 0 1 N N N -40.495 21.625 77.773 -0.574 0.587 -0.001 H1 LFP 19 LFP H2 H2 H 0 1 N N N -41.951 20.599 79.228 -1.266 -2.003 -0.888 H2 LFP 20 LFP H3 H3 H 0 1 N N N -41.001 19.119 78.857 -1.266 -2.001 0.892 H3 LFP 21 LFP H4 H4 H 0 1 N N N -41.078 22.090 81.134 -2.856 -0.649 2.133 H4 LFP 22 LFP H5 H5 H 0 1 N N N -40.271 22.017 83.469 -5.072 0.424 2.134 H5 LFP 23 LFP H6 H6 H 0 1 N N N -38.946 18.014 82.876 -5.078 0.408 -2.135 H6 LFP 24 LFP H7 H7 H 0 1 N N N -35.145 24.334 75.648 5.782 1.623 -1.031 H7 LFP 25 LFP H8 H8 H 0 1 N N N -34.374 23.670 77.128 5.635 2.503 0.510 H8 LFP 26 LFP H9 H9 H 0 1 N N N -34.480 22.666 75.642 5.930 0.747 0.512 H9 LFP 27 LFP H10 H10 H 0 1 N N N -39.778 18.082 80.550 -2.861 -0.661 -2.132 H10 LFP 28 LFP H11 H11 H 0 1 N N N -39.466 23.134 76.772 0.860 2.231 -0.004 H11 LFP 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 LFP C1 N1 SING N N 1 LFP N2 N1 SING Y N 2 LFP N2 C2 DOUB Y N 3 LFP N1 C12 SING Y N 4 LFP C2 C3 SING Y N 5 LFP C12 C3 DOUB Y N 6 LFP C12 CL1 SING N N 7 LFP C3 C4 SING N N 8 LFP C4 N3 SING N N 9 LFP C4 O1 DOUB N N 10 LFP N3 C5 SING N N 11 LFP C5 C6 SING N N 12 LFP C6 C11 DOUB Y N 13 LFP C6 C7 SING Y N 14 LFP C11 C10 SING Y N 15 LFP C7 C8 DOUB Y N 16 LFP C10 C9 DOUB Y N 17 LFP C8 C9 SING Y N 18 LFP C9 F1 SING N N 19 LFP N3 H1 SING N N 20 LFP C5 H2 SING N N 21 LFP C5 H3 SING N N 22 LFP C7 H4 SING N N 23 LFP C8 H5 SING N N 24 LFP C10 H6 SING N N 25 LFP C1 H7 SING N N 26 LFP C1 H8 SING N N 27 LFP C1 H9 SING N N 28 LFP C11 H10 SING N N 29 LFP C2 H11 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 LFP SMILES ACDLabs 12.01 "n2(c(c(C(NCc1ccc(cc1)F)=O)cn2)Cl)C" LFP InChI InChI 1.03 "InChI=1S/C12H11ClFN3O/c1-17-11(13)10(7-16-17)12(18)15-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H,15,18)" LFP InChIKey InChI 1.03 HYVAEYATDXVPMU-UHFFFAOYSA-N LFP SMILES_CANONICAL CACTVS 3.385 "Cn1ncc(C(=O)NCc2ccc(F)cc2)c1Cl" LFP SMILES CACTVS 3.385 "Cn1ncc(C(=O)NCc2ccc(F)cc2)c1Cl" LFP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c(c(cn1)C(=O)NCc2ccc(cc2)F)Cl" LFP SMILES "OpenEye OEToolkits" 2.0.6 "Cn1c(c(cn1)C(=O)NCc2ccc(cc2)F)Cl" # # 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 LFP "SYSTEMATIC NAME" ACDLabs 12.01 "5-chloro-N-[(4-fluorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide" LFP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-chloranyl-~{N}-[(4-fluorophenyl)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 LFP "Create component" 2019-02-22 RCSB LFP "Initial release" 2019-05-08 RCSB ##