data_EZS # _chem_comp.id EZS _chem_comp.name "1-{1-[(4-fluorophenyl)methyl]-2-methyl-1H-imidazol-4-yl}ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 F N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-19 _chem_comp.pdbx_modified_date 2018-04-06 _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 232.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EZS _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 6CFP _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 EZS C11 C1 C 0 1 N N N -26.780 -47.978 60.884 3.805 1.006 0.323 C11 EZS 1 EZS C12 C2 C 0 1 N N N -26.613 -49.354 61.477 4.806 0.590 1.370 C12 EZS 2 EZS C15 C3 C 0 1 Y N N -30.079 -46.940 61.800 1.257 -1.502 0.111 C15 EZS 3 EZS C16 C4 C 0 1 N N N -31.406 -47.024 62.478 0.592 -2.796 0.503 C16 EZS 4 EZS C01 C5 C 0 1 Y N N -31.637 -42.679 61.488 -1.980 1.031 -1.006 C01 EZS 5 EZS C02 C6 C 0 1 Y N N -31.841 -41.694 62.424 -3.074 1.504 -0.306 C02 EZS 6 EZS C03 C7 C 0 1 Y N N -31.102 -41.725 63.570 -3.789 0.653 0.519 C03 EZS 7 EZS C04 C8 C 0 1 Y N N -30.168 -42.699 63.816 -3.407 -0.672 0.642 C04 EZS 8 EZS C05 C9 C 0 1 Y N N -29.965 -43.683 62.878 -2.313 -1.143 -0.058 C05 EZS 9 EZS C06 C10 C 0 1 Y N N -30.704 -43.674 61.708 -1.600 -0.293 -0.882 C06 EZS 10 EZS C07 C11 C 0 1 N N N -30.532 -44.729 60.634 -0.407 -0.808 -1.645 C07 EZS 11 EZS C09 C12 C 0 1 Y N N -28.446 -46.141 60.547 1.661 0.402 -0.894 C09 EZS 12 EZS C10 C13 C 0 1 Y N N -28.070 -47.320 61.091 2.652 0.151 0.031 C10 EZS 13 EZS F17 F1 F 0 1 N N N -31.309 -40.757 64.489 -4.858 1.115 1.203 F17 EZS 14 EZS N08 N1 N 0 1 Y N N -29.721 -45.888 60.984 0.802 -0.639 -0.835 N08 EZS 15 EZS N14 N2 N 0 1 Y N N -29.106 -47.805 61.879 2.354 -1.033 0.629 N14 EZS 16 EZS O13 O1 O 0 1 N N N -25.909 -47.422 60.243 3.952 2.052 -0.275 O13 EZS 17 EZS H1 H1 H 0 1 N N N -25.612 -49.739 61.235 4.507 -0.367 1.798 H1 EZS 18 EZS H2 H2 H 0 1 N N N -26.730 -49.299 62.569 5.790 0.492 0.913 H2 EZS 19 EZS H3 H3 H 0 1 N N N -27.376 -50.028 61.060 4.844 1.344 2.156 H3 EZS 20 EZS H4 H4 H 0 1 N N N -31.456 -47.947 63.075 -0.117 -2.611 1.310 H4 EZS 21 EZS H5 H5 H 0 1 N N N -31.536 -46.153 63.137 0.064 -3.209 -0.356 H5 EZS 22 EZS H6 H6 H 0 1 N N N -32.204 -47.034 61.721 1.348 -3.506 0.840 H6 EZS 23 EZS H7 H7 H 0 1 N N N -32.211 -42.675 60.573 -1.425 1.694 -1.653 H7 EZS 24 EZS H8 H8 H 0 1 N N N -32.569 -40.914 62.256 -3.371 2.538 -0.403 H8 EZS 25 EZS H9 H9 H 0 1 N N N -29.600 -42.693 64.734 -3.964 -1.337 1.286 H9 EZS 26 EZS H10 H10 H 0 1 N N N -29.234 -44.458 63.053 -2.014 -2.177 0.038 H10 EZS 27 EZS H11 H11 H 0 1 N N N -30.066 -44.246 59.763 -0.549 -1.865 -1.871 H11 EZS 28 EZS H12 H12 H 0 1 N N N -31.533 -45.093 60.359 -0.302 -0.249 -2.575 H12 EZS 29 EZS H13 H13 H 0 1 N N N -27.855 -45.517 59.893 1.589 1.262 -1.544 H13 EZS 30 # 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 EZS O13 C11 DOUB N N 1 EZS C09 N08 SING Y N 2 EZS C09 C10 DOUB Y N 3 EZS C07 N08 SING N N 4 EZS C07 C06 SING N N 5 EZS C11 C10 SING N N 6 EZS C11 C12 SING N N 7 EZS N08 C15 SING Y N 8 EZS C10 N14 SING Y N 9 EZS C01 C06 DOUB Y N 10 EZS C01 C02 SING Y N 11 EZS C06 C05 SING Y N 12 EZS C15 N14 DOUB Y N 13 EZS C15 C16 SING N N 14 EZS C02 C03 DOUB Y N 15 EZS C05 C04 DOUB Y N 16 EZS C03 C04 SING Y N 17 EZS C03 F17 SING N N 18 EZS C12 H1 SING N N 19 EZS C12 H2 SING N N 20 EZS C12 H3 SING N N 21 EZS C16 H4 SING N N 22 EZS C16 H5 SING N N 23 EZS C16 H6 SING N N 24 EZS C01 H7 SING N N 25 EZS C02 H8 SING N N 26 EZS C04 H9 SING N N 27 EZS C05 H10 SING N N 28 EZS C07 H11 SING N N 29 EZS C07 H12 SING N N 30 EZS C09 H13 SING N N 31 # 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 EZS SMILES ACDLabs 12.01 "C(c1cn(c(n1)C)Cc2ccc(cc2)F)(C)=O" EZS InChI InChI 1.03 "InChI=1S/C13H13FN2O/c1-9(17)13-8-16(10(2)15-13)7-11-3-5-12(14)6-4-11/h3-6,8H,7H2,1-2H3" EZS InChIKey InChI 1.03 DFAWHFIZXSIPFQ-UHFFFAOYSA-N EZS SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1cn(Cc2ccc(F)cc2)c(C)n1" EZS SMILES CACTVS 3.385 "CC(=O)c1cn(Cc2ccc(F)cc2)c(C)n1" EZS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nc(cn1Cc2ccc(cc2)F)C(=O)C" EZS SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nc(cn1Cc2ccc(cc2)F)C(=O)C" # 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 EZS "SYSTEMATIC NAME" ACDLabs 12.01 "1-{1-[(4-fluorophenyl)methyl]-2-methyl-1H-imidazol-4-yl}ethan-1-one" EZS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[1-[(4-fluorophenyl)methyl]-2-methyl-imidazol-4-yl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EZS "Create component" 2018-02-19 RCSB EZS "Initial release" 2018-04-11 RCSB #