data_LJ7 # _chem_comp.id LJ7 _chem_comp.name "N-[(4-fluorophenyl)methyl]-1-(propan-2-yl)-1H-pyrazole-3-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 LJ7 _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 5QP1 _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 LJ7 N1 N1 N 0 1 Y N N -36.141 22.969 76.814 3.520 -0.538 0.093 N1 LJ7 1 LJ7 N3 N2 N 0 1 N N N -39.716 21.300 78.294 -0.361 1.048 -0.027 N3 LJ7 2 LJ7 C4 C1 C 0 1 Y N N -35.265 22.184 77.479 4.246 0.599 0.035 C4 LJ7 3 LJ7 C5 C2 C 0 1 Y N N -35.992 21.219 78.103 3.372 1.630 -0.030 C5 LJ7 4 LJ7 C6 C3 C 0 1 Y N N -37.338 21.472 77.811 2.086 1.038 -0.007 C6 LJ7 5 LJ7 C7 C4 C 0 1 N N N -38.521 20.681 78.240 0.791 1.747 -0.058 C7 LJ7 6 LJ7 C8 C5 C 0 1 N N N -40.861 20.704 78.981 -1.645 1.751 -0.078 C8 LJ7 7 LJ7 C10 C6 C 0 1 Y N N -40.732 21.378 81.400 -3.273 0.220 -1.204 C10 LJ7 8 LJ7 C13 C7 C 0 1 Y N N -39.846 18.879 82.162 -4.331 -0.557 1.231 C13 LJ7 9 LJ7 C1 C8 C 0 1 N N N -37.078 24.632 75.361 4.405 -2.396 -1.228 C1 LJ7 10 LJ7 C11 C9 C 0 1 Y N N -40.451 21.126 82.734 -4.304 -0.701 -1.162 C11 LJ7 11 LJ7 C12 C10 C 0 1 Y N N -40.022 19.877 83.078 -4.834 -1.090 0.057 C12 LJ7 12 LJ7 C14 C11 C 0 1 Y N N -40.131 19.150 80.832 -3.293 0.355 1.187 C14 LJ7 13 LJ7 C2 C12 C 0 1 N N N -35.835 24.151 75.983 4.083 -1.888 0.178 C2 LJ7 14 LJ7 C3 C13 C 0 1 N N N -34.745 23.863 74.987 5.364 -1.854 1.015 C3 LJ7 15 LJ7 C9 C14 C 0 1 Y N N -40.573 20.403 80.433 -2.769 0.747 -0.030 C9 LJ7 16 LJ7 F1 F1 F 0 1 N N N -39.752 19.621 84.388 -5.840 -1.990 0.099 F1 LJ7 17 LJ7 N2 N3 N 0 1 Y N N -37.422 22.550 77.020 2.265 -0.265 0.067 N2 LJ7 18 LJ7 O1 O1 O 0 1 N N N -38.371 19.492 78.542 0.765 2.960 -0.126 O1 LJ7 19 LJ7 H1 H1 H 0 1 N N N -39.823 22.191 77.853 -0.339 0.080 0.027 H1 LJ7 20 LJ7 H2 H2 H 0 1 N N N -34.192 22.301 77.509 5.324 0.673 0.040 H2 LJ7 21 LJ7 H3 H3 H 0 1 N N N -35.605 20.412 78.708 3.605 2.683 -0.087 H3 LJ7 22 LJ7 H4 H4 H 0 1 N N N -41.708 21.404 78.927 -1.724 2.425 0.775 H4 LJ7 23 LJ7 H5 H5 H 0 1 N N N -41.128 19.766 78.473 -1.709 2.325 -1.002 H5 LJ7 24 LJ7 H6 H6 H 0 1 N N N -41.083 22.357 81.110 -2.860 0.523 -2.154 H6 LJ7 25 LJ7 H7 H7 H 0 1 N N N -39.494 17.904 82.466 -4.744 -0.859 2.182 H7 LJ7 26 LJ7 H8 H8 H 0 1 N N N -37.829 24.822 76.142 4.824 -3.400 -1.165 H8 LJ7 27 LJ7 H9 H9 H 0 1 N N N -36.876 25.563 74.811 3.493 -2.420 -1.824 H9 LJ7 28 LJ7 H10 H10 H 0 1 N N N -37.458 23.870 74.664 5.129 -1.730 -1.698 H10 LJ7 29 LJ7 H11 H11 H 0 1 N N N -40.568 21.897 83.481 -4.695 -1.116 -2.079 H11 LJ7 30 LJ7 H12 H12 H 0 1 N N N -40.007 18.372 80.094 -2.901 0.772 2.103 H12 LJ7 31 LJ7 H13 H13 H 0 1 N N N -35.467 24.943 76.652 3.359 -2.554 0.648 H13 LJ7 32 LJ7 H14 H14 H 0 1 N N N -33.848 23.509 75.516 6.087 -1.188 0.544 H14 LJ7 33 LJ7 H15 H15 H 0 1 N N N -35.086 23.088 74.284 5.134 -1.492 2.017 H15 LJ7 34 LJ7 H16 H16 H 0 1 N N N -34.504 24.781 74.431 5.782 -2.859 1.078 H16 LJ7 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 LJ7 C3 C2 SING N N 1 LJ7 C1 C2 SING N N 2 LJ7 C2 N1 SING N N 3 LJ7 N1 N2 SING Y N 4 LJ7 N1 C4 SING Y N 5 LJ7 N2 C6 DOUB Y N 6 LJ7 C4 C5 DOUB Y N 7 LJ7 C6 C5 SING Y N 8 LJ7 C6 C7 SING N N 9 LJ7 C7 N3 SING N N 10 LJ7 C7 O1 DOUB N N 11 LJ7 N3 C8 SING N N 12 LJ7 C8 C9 SING N N 13 LJ7 C9 C14 DOUB Y N 14 LJ7 C9 C10 SING Y N 15 LJ7 C14 C13 SING Y N 16 LJ7 C10 C11 DOUB Y N 17 LJ7 C13 C12 DOUB Y N 18 LJ7 C11 C12 SING Y N 19 LJ7 C12 F1 SING N N 20 LJ7 N3 H1 SING N N 21 LJ7 C4 H2 SING N N 22 LJ7 C5 H3 SING N N 23 LJ7 C8 H4 SING N N 24 LJ7 C8 H5 SING N N 25 LJ7 C10 H6 SING N N 26 LJ7 C13 H7 SING N N 27 LJ7 C1 H8 SING N N 28 LJ7 C1 H9 SING N N 29 LJ7 C1 H10 SING N N 30 LJ7 C11 H11 SING N N 31 LJ7 C14 H12 SING N N 32 LJ7 C2 H13 SING N N 33 LJ7 C3 H14 SING N N 34 LJ7 C3 H15 SING N N 35 LJ7 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 LJ7 SMILES ACDLabs 12.01 "n1(nc(cc1)C(NCc2ccc(cc2)F)=O)C(C)C" LJ7 InChI InChI 1.03 "InChI=1S/C14H16FN3O/c1-10(2)18-8-7-13(17-18)14(19)16-9-11-3-5-12(15)6-4-11/h3-8,10H,9H2,1-2H3,(H,16,19)" LJ7 InChIKey InChI 1.03 LNEKDDDRHINJQA-UHFFFAOYSA-N LJ7 SMILES_CANONICAL CACTVS 3.385 "CC(C)n1ccc(n1)C(=O)NCc2ccc(F)cc2" LJ7 SMILES CACTVS 3.385 "CC(C)n1ccc(n1)C(=O)NCc2ccc(F)cc2" LJ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)n1ccc(n1)C(=O)NCc2ccc(cc2)F" LJ7 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)n1ccc(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 LJ7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4-fluorophenyl)methyl]-1-(propan-2-yl)-1H-pyrazole-3-carboxamide" LJ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(4-fluorophenyl)methyl]-1-propan-2-yl-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 LJ7 "Create component" 2019-02-22 RCSB LJ7 "Initial release" 2019-05-08 RCSB ##