data_LEY # _chem_comp.id LEY _chem_comp.name "N-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1H-imidazole-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 LEY _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 5QOR _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 LEY N1 N1 N 0 1 Y N N -38.286 23.515 76.412 -2.383 0.261 -0.079 N1 LEY 1 LEY N3 N2 N 0 1 N N N -39.638 21.941 78.385 0.252 -1.107 0.001 N3 LEY 2 LEY C4 C1 C 0 1 Y N N -37.344 24.175 75.732 -3.712 0.468 -0.113 C4 LEY 3 LEY C5 C2 C 0 1 Y N N -37.623 22.637 77.265 -2.186 -1.105 -0.040 C5 LEY 4 LEY C6 C3 C 0 1 Y N N -36.280 22.767 77.053 -3.430 -1.673 -0.045 C6 LEY 5 LEY C7 C4 C 0 1 N N N -38.336 21.705 78.160 -0.899 -1.808 0.000 C7 LEY 6 LEY C8 C5 C 0 1 N N N -40.522 20.922 78.944 1.538 -1.808 0.041 C8 LEY 7 LEY C10 C6 C 0 1 Y N N -40.401 21.557 81.378 3.193 -0.373 -1.168 C10 LEY 8 LEY C13 C7 C 0 1 Y N N -39.529 19.042 82.102 4.190 0.606 1.219 C13 LEY 9 LEY C1 C8 C 0 1 N N N -36.598 26.356 74.722 -4.531 2.365 1.258 C1 LEY 10 LEY C11 C9 C 0 1 Y N N -40.132 21.282 82.710 4.222 0.550 -1.178 C11 LEY 11 LEY C12 C10 C 0 1 Y N N -39.705 20.026 83.033 4.721 1.041 0.017 C12 LEY 12 LEY C14 C11 C 0 1 Y N N -39.793 19.340 80.772 3.154 -0.309 1.225 C14 LEY 13 LEY C2 C12 C 0 1 N N N -37.611 25.211 74.689 -4.386 1.815 -0.163 C2 LEY 14 LEY C3 C13 C 0 1 N N N -39.039 25.743 74.775 -3.540 2.777 -0.998 C3 LEY 15 LEY C9 C14 C 0 1 Y N N -40.231 20.599 80.392 2.659 -0.802 0.032 C9 LEY 16 LEY F1 F1 F 0 1 N N N -39.444 19.742 84.338 5.727 1.944 0.009 F1 LEY 17 LEY N2 N3 N 0 1 Y N N -36.116 23.727 76.097 -4.327 -0.688 -0.096 N2 LEY 18 LEY O1 O1 O 0 1 N N N -37.751 20.706 78.609 -0.870 -3.024 0.034 O1 LEY 19 LEY H1 H1 H 0 1 N N N -39.276 23.630 76.325 -1.694 0.943 -0.086 H1 LEY 20 LEY H2 H2 H 0 1 N N N -40.014 22.841 78.163 0.229 -0.137 -0.026 H2 LEY 21 LEY H3 H3 H 0 1 N N N -35.496 22.214 77.549 -3.647 -2.730 -0.020 H3 LEY 22 LEY H4 H4 H 0 1 N N N -41.559 21.282 78.869 1.595 -2.409 0.948 H4 LEY 23 LEY H5 H5 H 0 1 N N N -40.410 20.001 78.353 1.625 -2.457 -0.831 H5 LEY 24 LEY H6 H6 H 0 1 N N N -40.751 22.541 81.103 2.803 -0.755 -2.100 H6 LEY 25 LEY H7 H7 H 0 1 N N N -39.193 18.058 82.393 4.579 0.988 2.152 H7 LEY 26 LEY H8 H8 H 0 1 N N N -35.579 25.947 74.659 -5.134 1.679 1.853 H8 LEY 27 LEY H9 H9 H 0 1 N N N -36.777 27.028 73.870 -3.545 2.468 1.710 H9 LEY 28 LEY H10 H10 H 0 1 N N N -36.710 26.917 75.661 -5.019 3.339 1.222 H10 LEY 29 LEY H11 H11 H 0 1 N N N -40.257 22.039 83.470 4.636 0.889 -2.116 H11 LEY 30 LEY H12 H12 H 0 1 N N N -39.655 18.577 80.020 2.740 -0.649 2.163 H12 LEY 31 LEY H13 H13 H 0 1 N N N -37.510 24.722 73.709 -5.372 1.711 -0.615 H13 LEY 32 LEY H14 H14 H 0 1 N N N -39.747 24.901 74.749 -2.554 2.881 -0.546 H14 LEY 33 LEY H15 H15 H 0 1 N N N -39.166 26.301 75.715 -3.436 2.385 -2.010 H15 LEY 34 LEY H16 H16 H 0 1 N N N -39.233 26.411 73.923 -4.027 3.752 -1.034 H16 LEY 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 LEY C2 C1 SING N N 1 LEY C2 C3 SING N N 2 LEY C2 C4 SING N N 3 LEY C4 N2 DOUB Y N 4 LEY C4 N1 SING Y N 5 LEY N2 C6 SING Y N 6 LEY N1 C5 SING Y N 7 LEY C6 C5 DOUB Y N 8 LEY C5 C7 SING N N 9 LEY C7 N3 SING N N 10 LEY C7 O1 DOUB N N 11 LEY N3 C8 SING N N 12 LEY C8 C9 SING N N 13 LEY C9 C14 DOUB Y N 14 LEY C9 C10 SING Y N 15 LEY C14 C13 SING Y N 16 LEY C10 C11 DOUB Y N 17 LEY C13 C12 DOUB Y N 18 LEY C11 C12 SING Y N 19 LEY C12 F1 SING N N 20 LEY N1 H1 SING N N 21 LEY N3 H2 SING N N 22 LEY C6 H3 SING N N 23 LEY C8 H4 SING N N 24 LEY C8 H5 SING N N 25 LEY C10 H6 SING N N 26 LEY C13 H7 SING N N 27 LEY C1 H8 SING N N 28 LEY C1 H9 SING N N 29 LEY C1 H10 SING N N 30 LEY C11 H11 SING N N 31 LEY C14 H12 SING N N 32 LEY C2 H13 SING N N 33 LEY C3 H14 SING N N 34 LEY C3 H15 SING N N 35 LEY 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 LEY SMILES ACDLabs 12.01 "n2c(C(NCc1ccc(cc1)F)=O)cnc2C(C)C" LEY InChI InChI 1.03 "InChI=1S/C14H16FN3O/c1-9(2)13-16-8-12(18-13)14(19)17-7-10-3-5-11(15)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,16,18)(H,17,19)" LEY InChIKey InChI 1.03 TURNDZZBBPNUCW-UHFFFAOYSA-N LEY SMILES_CANONICAL CACTVS 3.385 "CC(C)c1[nH]c(cn1)C(=O)NCc2ccc(F)cc2" LEY SMILES CACTVS 3.385 "CC(C)c1[nH]c(cn1)C(=O)NCc2ccc(F)cc2" LEY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1[nH]c(cn1)C(=O)NCc2ccc(cc2)F" LEY SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1[nH]c(cn1)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 LEY "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1H-imidazole-5-carboxamide" LEY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(4-fluorophenyl)methyl]-2-propan-2-yl-1~{H}-imidazole-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 LEY "Create component" 2019-02-22 RCSB LEY "Initial release" 2019-05-08 RCSB ##