data_38E # _chem_comp.id 38E _chem_comp.name "(5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 F2 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-03 _chem_comp.pdbx_modified_date 2014-09-05 _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 252.217 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 38E _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 4TS0 _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 38E F1 F1 F 0 1 N N N 25.981 22.726 16.723 -2.320 2.525 0.059 F1 38E 1 38E C2 C1 C 0 1 Y N N 27.293 22.731 16.327 -2.207 1.179 0.049 C2 38E 2 38E C1 C2 C 0 1 Y N N 27.955 21.452 16.089 -3.349 0.386 -0.017 C1 38E 3 38E O1 O1 O 0 1 N N N 27.244 20.364 16.290 -4.575 0.968 -0.071 O1 38E 4 38E C3 C3 C 0 1 Y N N 28.039 23.885 16.137 -0.960 0.593 0.098 C3 38E 5 38E C4 C4 C 0 1 Y N N 29.379 23.808 15.745 -0.844 -0.804 0.087 C4 38E 6 38E C5 C5 C 0 1 Y N N 30.020 22.578 15.524 -1.998 -1.598 0.025 C5 38E 7 38E C C6 C 0 1 Y N N 29.371 21.387 15.681 -3.239 -1.002 -0.029 C 38E 8 38E F F2 F 0 1 N N N 30.026 20.210 15.461 -4.352 -1.766 -0.088 F 38E 9 38E C6 C7 C 0 1 N N N 30.239 25.032 15.537 0.478 -1.432 0.138 C6 38E 10 38E C7 C8 C 0 1 N N N 29.803 26.421 15.782 1.614 -0.654 0.073 C7 38E 11 38E C9 C9 C 0 1 N N N 30.595 27.638 15.622 3.009 -1.121 -0.001 C9 38E 12 38E O O2 O 0 1 N N N 31.838 27.721 15.220 3.403 -2.273 -0.018 O 38E 13 38E N1 N1 N 0 1 N N N 29.812 28.666 15.879 3.758 0.003 -0.047 N1 38E 14 38E C10 C10 C 0 1 N N N 30.239 30.079 15.820 5.219 0.057 -0.128 C10 38E 15 38E C8 C11 C 0 1 N N N 28.606 28.198 16.215 2.919 1.082 -0.007 C8 38E 16 38E N N2 N 0 1 N N N 28.559 26.819 16.162 1.678 0.712 0.058 N 38E 17 38E C11 C12 C 0 1 N N N 27.492 29.126 16.621 3.378 2.517 -0.039 C11 38E 18 38E H1 H1 H 0 1 N N N 26.361 20.605 16.545 -4.886 1.147 -0.969 H1 38E 19 38E H2 H2 H 0 1 N N N 27.581 24.851 16.293 -0.075 1.209 0.145 H2 38E 20 38E H3 H3 H 0 1 N N N 31.057 22.574 15.221 -1.914 -2.675 0.016 H3 38E 21 38E H4 H4 H 0 1 N N N 31.248 24.880 15.183 0.564 -2.505 0.228 H4 38E 22 38E H5 H5 H 0 1 N N N 29.391 30.730 16.079 5.620 -0.957 -0.146 H5 38E 23 38E H6 H6 H 0 1 N N N 31.060 30.244 16.534 5.514 0.579 -1.039 H6 38E 24 38E H7 H7 H 0 1 N N N 30.585 30.315 14.803 5.612 0.588 0.739 H7 38E 25 38E H8 H8 H 0 1 N N N 26.600 28.537 16.880 3.432 2.858 -1.073 H8 38E 26 38E H9 H9 H 0 1 N N N 27.807 29.717 17.493 2.670 3.137 0.512 H9 38E 27 38E H10 H10 H 0 1 N N N 27.255 29.802 15.786 4.363 2.594 0.422 H10 38E 28 # 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 38E O C9 DOUB N N 1 38E F C SING N N 2 38E C5 C DOUB Y N 3 38E C5 C4 SING Y N 4 38E C6 C4 SING N N 5 38E C6 C7 DOUB N Z 6 38E C9 C7 SING N N 7 38E C9 N1 SING N N 8 38E C C1 SING Y N 9 38E C4 C3 DOUB Y N 10 38E C7 N SING N N 11 38E C10 N1 SING N N 12 38E N1 C8 SING N N 13 38E C1 O1 SING N N 14 38E C1 C2 DOUB Y N 15 38E C3 C2 SING Y N 16 38E N C8 DOUB N N 17 38E C8 C11 SING N N 18 38E C2 F1 SING N N 19 38E O1 H1 SING N N 20 38E C3 H2 SING N N 21 38E C5 H3 SING N N 22 38E C6 H4 SING N N 23 38E C10 H5 SING N N 24 38E C10 H6 SING N N 25 38E C10 H7 SING N N 26 38E C11 H8 SING N N 27 38E C11 H9 SING N N 28 38E C11 H10 SING N N 29 # 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 38E SMILES ACDLabs 12.01 "O=C1C(\N=C(N1C)C)=C\c2cc(F)c(O)c(F)c2" 38E InChI InChI 1.03 "InChI=1S/C12H10F2N2O2/c1-6-15-10(12(18)16(6)2)5-7-3-8(13)11(17)9(14)4-7/h3-5,17H,1-2H3/b10-5-" 38E InChIKey InChI 1.03 ZDDIJYXDUBFLID-YHYXMXQVSA-N 38E SMILES_CANONICAL CACTVS 3.385 "CN1C(=NC(=C/c2cc(F)c(O)c(F)c2)\C1=O)C" 38E SMILES CACTVS 3.385 "CN1C(=NC(=Cc2cc(F)c(O)c(F)c2)C1=O)C" 38E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1=N/C(=C\c2cc(c(c(c2)F)O)F)/C(=O)N1C" 38E SMILES "OpenEye OEToolkits" 1.9.2 "CC1=NC(=Cc2cc(c(c(c2)F)O)F)C(=O)N1C" # 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 38E "SYSTEMATIC NAME" ACDLabs 12.01 "(5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one" 38E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(5Z)-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2,3-dimethyl-imidazol-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 38E "Create component" 2014-07-03 RCSB 38E "Initial release" 2014-07-23 RCSB 38E "Modify descriptor" 2014-09-05 RCSB #