data_LF4 # _chem_comp.id LF4 _chem_comp.name "N-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 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 261.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LF4 _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 5QP0 _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 LF4 N1 N1 N 0 1 Y N N -39.458 24.220 76.691 -1.878 1.150 0.191 N1 LF4 1 LF4 N3 N2 N 0 1 N N N -40.540 22.148 78.289 0.483 -0.629 -0.049 N3 LF4 2 LF4 C4 C1 C 0 1 Y N N -37.413 24.422 75.776 -3.955 0.652 0.166 C4 LF4 3 LF4 C5 C2 C 0 1 Y N N -37.434 23.268 76.518 -3.262 -0.550 0.005 C5 LF4 4 LF4 C6 C3 C 0 1 Y N N -38.720 23.168 77.063 -1.921 -0.206 0.030 C6 LF4 5 LF4 C7 C4 C 0 1 N N N -39.250 22.092 77.944 -0.773 -1.117 -0.093 C7 LF4 6 LF4 C8 C5 C 0 1 N N N -41.224 21.008 78.896 1.626 -1.537 -0.171 C8 LF4 7 LF4 C10 C6 C 0 1 Y N N -40.587 19.442 80.771 3.507 -0.525 1.133 C10 LF4 8 LF4 C13 C7 C 0 1 Y N N -40.483 21.512 82.600 4.647 0.495 -1.172 C13 LF4 9 LF4 C1 C8 C 0 1 N N N -36.628 25.040 73.471 -5.997 0.913 -1.216 C1 LF4 10 LF4 C11 C9 C 0 1 Y N N -40.267 19.178 82.098 4.681 0.200 1.207 C11 LF4 11 LF4 C12 C10 C 0 1 Y N N -40.227 20.226 82.975 5.252 0.711 0.054 C12 LF4 12 LF4 C14 C11 C 0 1 Y N N -40.812 21.755 81.274 3.479 -0.241 -1.245 C14 LF4 13 LF4 C2 C12 C 0 1 N N N -36.318 25.075 74.968 -5.453 0.813 0.210 C2 LF4 14 LF4 C3 C13 C 0 1 N N N -34.935 24.495 75.258 -6.076 -0.397 0.910 C3 LF4 15 LF4 C9 C14 C 0 1 Y N N -40.857 20.732 80.339 2.906 -0.746 -0.092 C9 LF4 16 LF4 F1 F1 F 0 1 N N N -39.918 19.974 84.278 6.400 1.420 0.125 F1 LF4 17 LF4 N2 N3 N 0 1 Y N N -38.641 24.966 75.911 -3.074 1.614 0.266 N2 LF4 18 LF4 O1 O1 O 0 1 N N N -38.511 21.174 78.317 -0.956 -2.311 -0.233 O1 LF4 19 LF4 H1 H1 H 0 1 N N N -40.408 24.413 76.936 -1.069 1.681 0.245 H1 LF4 20 LF4 H2 H2 H 0 1 N N N -41.051 22.992 78.128 0.629 0.323 0.063 H2 LF4 21 LF4 H3 H3 H 0 1 N N N -36.619 22.573 76.655 -3.682 -1.538 -0.108 H3 LF4 22 LF4 H4 H4 H 0 1 N N N -42.307 21.196 78.850 1.599 -2.266 0.638 H4 LF4 23 LF4 H5 H5 H 0 1 N N N -40.982 20.112 78.306 1.578 -2.055 -1.129 H5 LF4 24 LF4 H6 H6 H 0 1 N N N -40.626 18.627 80.063 3.062 -0.924 2.032 H6 LF4 25 LF4 H7 H7 H 0 1 N N N -40.431 22.319 83.316 5.091 0.893 -2.072 H7 LF4 26 LF4 H8 H8 H 0 1 N N N -37.628 25.463 73.293 -7.081 1.029 -1.185 H8 LF4 27 LF4 H9 H9 H 0 1 N N N -35.877 25.632 72.927 -5.554 1.775 -1.715 H9 LF4 28 LF4 H10 H10 H 0 1 N N N -36.602 23.999 73.115 -5.745 0.006 -1.766 H10 LF4 29 LF4 H11 H11 H 0 1 N N N -40.056 18.171 82.427 5.153 0.369 2.164 H11 LF4 30 LF4 H12 H12 H 0 1 N N N -41.038 22.764 80.963 3.006 -0.410 -2.201 H12 LF4 31 LF4 H13 H13 H 0 1 N N N -36.288 26.134 75.262 -5.705 1.720 0.760 H13 LF4 32 LF4 H14 H14 H 0 1 N N N -34.740 24.533 76.340 -5.824 -1.304 0.360 H14 LF4 33 LF4 H15 H15 H 0 1 N N N -34.896 23.450 74.915 -5.688 -0.468 1.926 H15 LF4 34 LF4 H16 H16 H 0 1 N N N -34.172 25.083 74.727 -7.159 -0.281 0.942 H16 LF4 35 # # 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 LF4 C1 C2 SING N N 1 LF4 C2 C3 SING N N 2 LF4 C2 C4 SING N N 3 LF4 C4 N2 DOUB Y N 4 LF4 C4 C5 SING Y N 5 LF4 N2 N1 SING Y N 6 LF4 C5 C6 DOUB Y N 7 LF4 N1 C6 SING Y N 8 LF4 C6 C7 SING N N 9 LF4 C7 N3 SING N N 10 LF4 C7 O1 DOUB N N 11 LF4 N3 C8 SING N N 12 LF4 C8 C9 SING N N 13 LF4 C9 C10 DOUB Y N 14 LF4 C9 C14 SING Y N 15 LF4 C10 C11 SING Y N 16 LF4 C14 C13 DOUB Y N 17 LF4 C11 C12 DOUB Y N 18 LF4 C13 C12 SING Y N 19 LF4 C12 F1 SING N N 20 LF4 N1 H1 SING N N 21 LF4 N3 H2 SING N N 22 LF4 C5 H3 SING N N 23 LF4 C8 H4 SING N N 24 LF4 C8 H5 SING N N 25 LF4 C10 H6 SING N N 26 LF4 C13 H7 SING N N 27 LF4 C1 H8 SING N N 28 LF4 C1 H9 SING N N 29 LF4 C1 H10 SING N N 30 LF4 C11 H11 SING N N 31 LF4 C14 H12 SING N N 32 LF4 C2 H13 SING N N 33 LF4 C3 H14 SING N N 34 LF4 C3 H15 SING N N 35 LF4 C3 H16 SING N N 36 # # 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 LF4 SMILES ACDLabs 12.01 "n1c(cc(n1)C(C)C)C(NCc2ccc(cc2)F)=O" LF4 InChI InChI 1.03 "InChI=1S/C14H16FN3O/c1-9(2)12-7-13(18-17-12)14(19)16-8-10-3-5-11(15)6-4-10/h3-7,9H,8H2,1-2H3,(H,16,19)(H,17,18)" LF4 InChIKey InChI 1.03 JIIFDIPYTRJFHZ-UHFFFAOYSA-N LF4 SMILES_CANONICAL CACTVS 3.385 "CC(C)c1cc([nH]n1)C(=O)NCc2ccc(F)cc2" LF4 SMILES CACTVS 3.385 "CC(C)c1cc([nH]n1)C(=O)NCc2ccc(F)cc2" LF4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1cc([nH]n1)C(=O)NCc2ccc(cc2)F" LF4 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1cc([nH]n1)C(=O)NCc2ccc(cc2)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 LF4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide" LF4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(4-fluorophenyl)methyl]-3-propan-2-yl-1~{H}-pyrazole-5-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 LF4 "Create component" 2019-02-22 RCSB LF4 "Initial release" 2019-05-08 RCSB ##