data_LE7 # _chem_comp.id LE7 _chem_comp.name "N-[(4-fluorophenyl)methyl]-3-propyl-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 LE7 _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 5QOU _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 LE7 N1 N1 N 0 1 Y N N -38.813 23.988 76.518 -1.871 0.802 -0.371 N1 LE7 1 LE7 N3 N2 N 0 1 N N N -40.142 22.155 78.263 0.615 -0.768 0.022 N3 LE7 2 LE7 C4 C1 C 0 1 Y N N -36.745 24.199 75.941 -3.903 0.141 -0.365 C4 LE7 3 LE7 C5 C2 C 0 1 Y N N -36.844 23.054 76.739 -3.120 -0.995 -0.145 C5 LE7 4 LE7 C6 C3 C 0 1 Y N N -38.180 22.938 77.097 -1.812 -0.545 -0.147 C6 LE7 5 LE7 C7 C4 C 0 1 N N N -38.873 21.927 77.906 -0.599 -1.354 0.051 C7 LE7 6 LE7 C8 C5 C 0 1 N N N -40.977 21.104 78.839 1.822 -1.574 0.220 C8 LE7 7 LE7 C10 C6 C 0 1 Y N N -40.373 19.472 80.670 3.529 -0.086 1.286 C10 LE7 8 LE7 C13 C7 C 0 1 Y N N -40.182 21.509 82.530 4.766 0.352 -1.150 C13 LE7 9 LE7 C1 C8 C 0 1 N N N -34.844 24.805 72.864 -7.476 1.232 0.474 C1 LE7 10 LE7 C11 C9 C 0 1 Y N N -40.037 19.177 81.983 4.643 0.729 1.215 C11 LE7 11 LE7 C12 C10 C 0 1 Y N N -39.950 20.211 82.876 5.263 0.948 -0.004 C12 LE7 12 LE7 C14 C11 C 0 1 Y N N -40.514 21.784 81.213 3.659 -0.472 -1.075 C14 LE7 13 LE7 C2 C12 C 0 1 N N N -35.751 25.394 73.920 -5.949 1.192 0.561 C2 LE7 14 LE7 C3 C13 C 0 1 N N N -35.517 24.786 75.309 -5.407 0.179 -0.450 C3 LE7 15 LE7 C9 C14 C 0 1 Y N N -40.614 20.778 80.268 3.037 -0.686 0.141 C9 LE7 16 LE7 F1 F1 F 0 1 N N N -39.627 19.934 84.169 6.353 1.744 -0.074 F1 LE7 17 LE7 N2 N3 N 0 1 Y N N -37.951 24.765 75.813 -3.097 1.165 -0.492 N2 LE7 18 LE7 O1 O1 O 0 1 N N N -38.288 20.887 78.217 -0.691 -2.552 0.242 O1 LE7 19 LE7 H1 H1 H 0 1 N N N -39.793 24.168 76.600 -1.105 1.394 -0.426 H1 LE7 20 LE7 H2 H2 H 0 1 N N N -40.529 23.068 78.132 0.689 0.187 -0.130 H2 LE7 21 LE7 H3 H3 H 0 1 N N N -36.039 22.391 77.021 -3.464 -2.009 -0.004 H3 LE7 22 LE7 H4 H4 H 0 1 N N N -42.026 21.435 78.811 1.784 -2.052 1.199 H4 LE7 23 LE7 H5 H5 H 0 1 N N N -40.863 20.194 78.232 1.880 -2.338 -0.555 H5 LE7 24 LE7 H6 H6 H 0 1 N N N -40.448 18.672 79.949 3.046 -0.258 2.236 H6 LE7 25 LE7 H7 H7 H 0 1 N N N -40.109 22.300 83.261 5.249 0.523 -2.101 H7 LE7 26 LE7 H8 H8 H 0 1 N N N -35.056 25.277 71.893 -7.862 1.953 1.194 H8 LE7 27 LE7 H9 H9 H 0 1 N N N -33.795 24.987 73.139 -7.776 1.526 -0.532 H9 LE7 28 LE7 H10 H10 H 0 1 N N N -35.021 23.722 72.791 -7.878 0.244 0.699 H10 LE7 29 LE7 H11 H11 H 0 1 N N N -39.849 18.159 82.292 5.030 1.194 2.109 H11 LE7 30 LE7 H12 H12 H 0 1 N N N -40.699 22.806 80.918 3.271 -0.938 -1.969 H12 LE7 31 LE7 H13 H13 H 0 1 N N N -35.569 26.477 73.975 -5.547 2.181 0.336 H13 LE7 32 LE7 H14 H14 H 0 1 N N N -36.796 25.212 73.628 -5.649 0.898 1.566 H14 LE7 33 LE7 H15 H15 H 0 1 N N N -34.764 23.990 75.214 -5.707 0.474 -1.456 H15 LE7 34 LE7 H16 H16 H 0 1 N N N -35.133 25.576 75.971 -5.809 -0.808 -0.225 H16 LE7 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 LE7 C1 C2 SING N N 1 LE7 C2 C3 SING N N 2 LE7 C3 C4 SING N N 3 LE7 N2 C4 DOUB Y N 4 LE7 N2 N1 SING Y N 5 LE7 C4 C5 SING Y N 6 LE7 N1 C6 SING Y N 7 LE7 C5 C6 DOUB Y N 8 LE7 C6 C7 SING N N 9 LE7 C7 O1 DOUB N N 10 LE7 C7 N3 SING N N 11 LE7 N3 C8 SING N N 12 LE7 C8 C9 SING N N 13 LE7 C9 C10 DOUB Y N 14 LE7 C9 C14 SING Y N 15 LE7 C10 C11 SING Y N 16 LE7 C14 C13 DOUB Y N 17 LE7 C11 C12 DOUB Y N 18 LE7 C13 C12 SING Y N 19 LE7 C12 F1 SING N N 20 LE7 N1 H1 SING N N 21 LE7 N3 H2 SING N N 22 LE7 C5 H3 SING N N 23 LE7 C8 H4 SING N N 24 LE7 C8 H5 SING N N 25 LE7 C10 H6 SING N N 26 LE7 C13 H7 SING N N 27 LE7 C1 H8 SING N N 28 LE7 C1 H9 SING N N 29 LE7 C1 H10 SING N N 30 LE7 C11 H11 SING N N 31 LE7 C14 H12 SING N N 32 LE7 C2 H13 SING N N 33 LE7 C2 H14 SING N N 34 LE7 C3 H15 SING N N 35 LE7 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 LE7 SMILES ACDLabs 12.01 "n1c(cc(CCC)n1)C(NCc2ccc(cc2)F)=O" LE7 InChI InChI 1.03 "InChI=1S/C14H16FN3O/c1-2-3-12-8-13(18-17-12)14(19)16-9-10-4-6-11(15)7-5-10/h4-8H,2-3,9H2,1H3,(H,16,19)(H,17,18)" LE7 InChIKey InChI 1.03 KKFBJVYZUOHAJE-UHFFFAOYSA-N LE7 SMILES_CANONICAL CACTVS 3.385 "CCCc1cc([nH]n1)C(=O)NCc2ccc(F)cc2" LE7 SMILES CACTVS 3.385 "CCCc1cc([nH]n1)C(=O)NCc2ccc(F)cc2" LE7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCc1cc([nH]n1)C(=O)NCc2ccc(cc2)F" LE7 SMILES "OpenEye OEToolkits" 2.0.6 "CCCc1cc([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 LE7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4-fluorophenyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide" LE7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(4-fluorophenyl)methyl]-3-propyl-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 LE7 "Create component" 2019-02-22 RCSB LE7 "Initial release" 2019-05-08 RCSB ##