data_LFY # _chem_comp.id LFY _chem_comp.name "1-ethyl-N-[(4-fluorophenyl)methyl]-1H-imidazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 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 247.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LFY _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 5QP5 _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 LFY N1 N1 N 0 1 Y N N -36.842 24.708 76.064 -4.292 -0.546 -0.300 N1 LFY 1 LFY N3 N2 N 0 1 N N N -40.014 22.493 78.485 0.150 0.637 -0.026 N3 LFY 2 LFY C4 C1 C 0 1 Y N N -38.182 23.517 77.309 -2.256 0.228 -0.154 C4 LFY 3 LFY C5 C2 C 0 1 Y N N -36.922 23.559 76.781 -3.570 0.592 -0.172 C5 LFY 4 LFY C6 C3 C 0 1 N N N -38.729 22.433 78.131 -1.102 1.135 -0.030 C6 LFY 5 LFY C7 C4 C 0 1 N N N -40.682 21.359 79.115 1.298 1.539 0.098 C7 LFY 6 LFY C8 C5 C 0 1 Y N N -40.259 21.108 80.542 2.573 0.736 0.076 C8 LFY 7 LFY C10 C6 C 0 1 Y N N -39.580 19.589 82.295 4.372 -0.263 -1.147 C10 LFY 8 LFY C13 C7 C 0 1 Y N N -40.164 22.155 81.447 3.108 0.258 1.257 C13 LFY 9 LFY C1 C8 C 0 1 N N N -35.962 26.050 74.195 -6.321 -0.802 1.042 C1 LFY 10 LFY C11 C9 C 0 1 Y N N -39.493 20.655 83.141 4.913 -0.737 0.036 C11 LFY 11 LFY C12 C10 C 0 1 Y N N -39.756 21.937 82.751 4.278 -0.478 1.239 C12 LFY 12 LFY C2 C11 C 0 1 N N N -35.652 25.156 75.341 -5.753 -0.639 -0.369 C2 LFY 13 LFY C3 C12 C 0 1 Y N N -38.044 25.328 76.166 -3.419 -1.585 -0.358 C3 LFY 14 LFY C9 C13 C 0 1 Y N N -39.964 19.827 80.984 3.203 0.473 -1.126 C9 LFY 15 LFY F1 F1 F 0 1 N N N -39.120 20.432 84.431 6.059 -1.452 0.017 F1 LFY 16 LFY N2 N3 N 0 1 Y N N -38.877 24.647 76.911 -2.205 -1.124 -0.271 N2 LFY 17 LFY O1 O1 O 0 1 N N N -38.024 21.477 78.409 -1.279 2.334 0.069 O1 LFY 18 LFY H1 H1 H 0 1 N N N -40.530 23.333 78.315 0.291 -0.320 -0.104 H1 LFY 19 LFY H2 H2 H 0 1 N N N -36.143 22.822 76.909 -3.961 1.597 -0.098 H2 LFY 20 LFY H3 H3 H 0 1 N N N -41.766 21.547 79.104 1.297 2.243 -0.734 H3 LFY 21 LFY H4 H4 H 0 1 N N N -40.461 20.457 78.526 1.229 2.087 1.038 H4 LFY 22 LFY H5 H5 H 0 1 N N N -39.356 18.589 82.636 4.867 -0.465 -2.086 H5 LFY 23 LFY H6 H6 H 0 1 N N N -40.413 23.157 81.129 2.613 0.461 2.195 H6 LFY 24 LFY H7 H7 H 0 1 N N N -35.027 26.348 73.698 -7.408 -0.871 0.990 H7 LFY 25 LFY H8 H8 H 0 1 N N N -36.604 25.518 73.478 -5.920 -1.709 1.493 H8 LFY 26 LFY H9 H9 H 0 1 N N N -36.485 26.946 74.560 -6.041 0.060 1.648 H9 LFY 27 LFY H10 H10 H 0 1 N N N -39.648 22.760 83.443 4.697 -0.850 2.162 H10 LFY 28 LFY H11 H11 H 0 1 N N N -35.121 24.271 74.960 -6.154 0.269 -0.820 H11 LFY 29 LFY H12 H12 H 0 1 N N N -35.002 25.700 76.042 -6.033 -1.501 -0.975 H12 LFY 30 LFY H13 H13 H 0 1 N N N -38.284 26.268 75.691 -3.689 -2.626 -0.459 H13 LFY 31 LFY H14 H14 H 0 1 N N N -40.035 18.999 80.294 2.781 0.843 -2.049 H14 LFY 32 # # 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 LFY C1 C2 SING N N 1 LFY C2 N1 SING N N 2 LFY N1 C3 SING Y N 3 LFY N1 C5 SING Y N 4 LFY C3 N2 DOUB Y N 5 LFY C5 C4 DOUB Y N 6 LFY N2 C4 SING Y N 7 LFY C4 C6 SING N N 8 LFY C6 O1 DOUB N N 9 LFY C6 N3 SING N N 10 LFY N3 C7 SING N N 11 LFY C7 C8 SING N N 12 LFY C8 C9 DOUB Y N 13 LFY C8 C13 SING Y N 14 LFY C9 C10 SING Y N 15 LFY C13 C12 DOUB Y N 16 LFY C10 C11 DOUB Y N 17 LFY C12 C11 SING Y N 18 LFY C11 F1 SING N N 19 LFY N3 H1 SING N N 20 LFY C5 H2 SING N N 21 LFY C7 H3 SING N N 22 LFY C7 H4 SING N N 23 LFY C10 H5 SING N N 24 LFY C13 H6 SING N N 25 LFY C1 H7 SING N N 26 LFY C1 H8 SING N N 27 LFY C1 H9 SING N N 28 LFY C12 H10 SING N N 29 LFY C2 H11 SING N N 30 LFY C2 H12 SING N N 31 LFY C3 H13 SING N N 32 LFY C9 H14 SING N N 33 # # 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 LFY SMILES ACDLabs 12.01 "n2(cnc(C(NCc1ccc(F)cc1)=O)c2)CC" LFY InChI InChI 1.03 "InChI=1S/C13H14FN3O/c1-2-17-8-12(16-9-17)13(18)15-7-10-3-5-11(14)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,15,18)" LFY InChIKey InChI 1.03 IQYMOCPZCUBALG-UHFFFAOYSA-N LFY SMILES_CANONICAL CACTVS 3.385 "CCn1cnc(c1)C(=O)NCc2ccc(F)cc2" LFY SMILES CACTVS 3.385 "CCn1cnc(c1)C(=O)NCc2ccc(F)cc2" LFY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCn1cc(nc1)C(=O)NCc2ccc(cc2)F" LFY SMILES "OpenEye OEToolkits" 2.0.6 "CCn1cc(nc1)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 LFY "SYSTEMATIC NAME" ACDLabs 12.01 "1-ethyl-N-[(4-fluorophenyl)methyl]-1H-imidazole-4-carboxamide" LFY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-ethyl-~{N}-[(4-fluorophenyl)methyl]imidazole-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 LFY "Create component" 2019-02-22 RCSB LFY "Initial release" 2019-05-08 RCSB ##