data_2ZZ # _chem_comp.id 2ZZ _chem_comp.name "(5Z)-5-(3-bromobenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 Br N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-05 _chem_comp.pdbx_modified_date 2014-06-13 _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 279.133 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2ZZ _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 4Q9Q _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 2ZZ O18 O18 O 0 1 N N N -44.077 -4.847 34.419 4.241 -1.632 -0.006 O18 2ZZ 1 2ZZ C15 C15 C 0 1 N N N -43.017 -5.208 35.048 3.462 -0.697 -0.009 C15 2ZZ 2 2ZZ N14 N14 N 0 1 N N N -41.993 -4.416 35.318 3.761 0.621 0.026 N14 2ZZ 3 2ZZ C16 C16 C 0 1 N N N -41.864 -2.979 34.962 5.109 1.193 0.077 C16 2ZZ 4 2ZZ C13 C13 C 0 1 N N N -41.098 -5.187 35.987 2.593 1.329 0.007 C13 2ZZ 5 2ZZ C17 C17 C 0 1 N N N -39.774 -4.661 36.480 2.510 2.833 0.036 C17 2ZZ 6 2ZZ C11 C11 C 0 1 N N N -42.759 -6.549 35.568 1.989 -0.758 -0.060 C11 2ZZ 7 2ZZ N12 N12 N 0 1 N N N -41.546 -6.484 36.146 1.564 0.541 -0.039 N12 2ZZ 8 2ZZ C10 C10 C 0 1 N N N -43.649 -7.741 35.478 1.206 -1.888 -0.113 C10 2ZZ 9 2ZZ C2 C2 C 0 1 Y N N -43.394 -9.109 36.004 -0.255 -1.771 -0.045 C2 2ZZ 10 2ZZ C1 C1 C 0 1 Y N N -44.409 -10.039 35.777 -1.050 -2.922 0.034 C1 2ZZ 11 2ZZ C6 C6 C 0 1 Y N N -44.311 -11.353 36.210 -2.422 -2.804 0.098 C6 2ZZ 12 2ZZ C5 C5 C 0 1 Y N N -43.093 -11.775 36.936 -3.015 -1.553 0.084 C5 2ZZ 13 2ZZ C4 C4 C 0 1 Y N N -42.037 -10.758 37.157 -2.236 -0.409 0.007 C4 2ZZ 14 2ZZ BR7 BR7 BR 0 0 N N N -40.407 -11.229 38.099 -3.060 1.293 -0.011 BR7 2ZZ 15 2ZZ C3 C3 C 0 1 Y N N -42.230 -9.462 36.683 -0.862 -0.509 -0.052 C3 2ZZ 16 2ZZ H1 H1 H 0 1 N N N -40.898 -2.597 35.323 5.845 0.389 0.082 H1 2ZZ 17 2ZZ H2 H2 H 0 1 N N N -41.918 -2.866 33.869 5.268 1.826 -0.797 H2 2ZZ 18 2ZZ H3 H3 H 0 1 N N N -42.681 -2.411 35.430 5.217 1.790 0.982 H3 2ZZ 19 2ZZ H5 H5 H 0 1 N N N -39.223 -5.469 36.984 2.520 3.217 -0.985 H5 2ZZ 20 2ZZ H6 H6 H 0 1 N N N -39.185 -4.292 35.627 1.587 3.137 0.529 H6 2ZZ 21 2ZZ H7 H7 H 0 1 N N N -39.948 -3.838 37.189 3.364 3.234 0.583 H7 2ZZ 22 2ZZ H8 H8 H 0 1 N N N -44.591 -7.594 34.971 1.667 -2.860 -0.205 H8 2ZZ 23 2ZZ H10 H10 H 0 1 N N N -45.297 -9.726 35.248 -0.590 -3.898 0.044 H10 2ZZ 24 2ZZ H11 H11 H 0 1 N N N -45.109 -12.055 36.021 -3.036 -3.690 0.158 H11 2ZZ 25 2ZZ H12 H12 H 0 1 N N N -42.977 -12.788 37.292 -4.090 -1.468 0.134 H12 2ZZ 26 2ZZ H13 H13 H 0 1 N N N -41.464 -8.718 36.845 -0.256 0.383 -0.108 H13 2ZZ 27 # 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 2ZZ O18 C15 DOUB N N 1 2ZZ C16 N14 SING N N 2 2ZZ C15 N14 SING N N 3 2ZZ C15 C11 SING N N 4 2ZZ N14 C13 SING N N 5 2ZZ C10 C11 DOUB N Z 6 2ZZ C10 C2 SING N N 7 2ZZ C11 N12 SING N N 8 2ZZ C1 C2 DOUB Y N 9 2ZZ C1 C6 SING Y N 10 2ZZ C13 N12 DOUB N N 11 2ZZ C13 C17 SING N N 12 2ZZ C2 C3 SING Y N 13 2ZZ C6 C5 DOUB Y N 14 2ZZ C3 C4 DOUB Y N 15 2ZZ C5 C4 SING Y N 16 2ZZ C4 BR7 SING N N 17 2ZZ C16 H1 SING N N 18 2ZZ C16 H2 SING N N 19 2ZZ C16 H3 SING N N 20 2ZZ C17 H5 SING N N 21 2ZZ C17 H6 SING N N 22 2ZZ C17 H7 SING N N 23 2ZZ C10 H8 SING N N 24 2ZZ C1 H10 SING N N 25 2ZZ C6 H11 SING N N 26 2ZZ C5 H12 SING N N 27 2ZZ C3 H13 SING N N 28 # 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 2ZZ SMILES ACDLabs 12.01 "O=C1C(\N=C(N1C)C)=C\c2cccc(Br)c2" 2ZZ InChI InChI 1.03 "InChI=1S/C12H11BrN2O/c1-8-14-11(12(16)15(8)2)7-9-4-3-5-10(13)6-9/h3-7H,1-2H3/b11-7-" 2ZZ InChIKey InChI 1.03 GMGJCAXSTZCSRA-XFFZJAGNSA-N 2ZZ SMILES_CANONICAL CACTVS 3.385 "CN1C(=NC(=C/c2cccc(Br)c2)\C1=O)C" 2ZZ SMILES CACTVS 3.385 "CN1C(=NC(=Cc2cccc(Br)c2)C1=O)C" 2ZZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=N/C(=C\c2cccc(c2)Br)/C(=O)N1C" 2ZZ SMILES "OpenEye OEToolkits" 1.7.6 "CC1=NC(=Cc2cccc(c2)Br)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 2ZZ "SYSTEMATIC NAME" ACDLabs 12.01 "(5Z)-5-(3-bromobenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one" 2ZZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5Z)-5-[(3-bromophenyl)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 2ZZ "Create component" 2014-05-05 RCSB 2ZZ "Initial release" 2014-06-18 RCSB #