data_B5H # _chem_comp.id B5H _chem_comp.name "(5Z)-5-[(3-bromophenyl)methylidene]imidazolidine-2,4-dione" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C10 H7 Br N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-01 _chem_comp.pdbx_modified_date 2014-06-27 _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 267.079 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B5H _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 4D1C _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 B5H N10 N10 N 0 1 N N N 4.233 12.167 -24.678 1.834 0.704 -0.422 N10 B5H 1 B5H CA CA C 0 1 N N N 3.193 11.740 -25.437 2.292 -0.537 0.039 CA B5H 2 B5H CB CB C 0 1 N N N 2.474 10.580 -25.320 1.576 -1.681 0.173 CB B5H 3 B5H CG CG C 0 1 Y N N 2.493 9.712 -24.105 0.118 -1.662 -0.014 CG B5H 4 B5H CD1 CD1 C 0 1 Y N N 2.767 10.223 -22.841 -0.560 -2.832 -0.371 CD1 B5H 5 B5H CE1 CE1 C 0 1 Y N N 2.776 9.401 -21.724 -1.927 -2.807 -0.545 CE1 B5H 6 B5H CZ CZ C 0 1 Y N N 2.507 8.052 -21.848 -2.630 -1.628 -0.369 CZ B5H 7 B5H CE2 CE2 C 0 1 Y N N 2.228 7.531 -23.099 -1.967 -0.464 -0.015 CE2 B5H 8 B5H CD2 CD2 C 0 1 Y N N 2.220 8.353 -24.215 -0.599 -0.475 0.169 CD2 B5H 9 B5H C C C 0 1 N N N 3.028 12.780 -26.389 3.717 -0.332 0.347 C B5H 10 B5H N11 N11 N 0 1 N N N 3.984 13.681 -26.068 3.982 0.958 0.056 N11 B5H 11 B5H C2 C2 C 0 1 N N N 4.733 13.339 -25.033 2.871 1.559 -0.395 C2 B5H 12 B5H BR1 BR1 BR 0 0 N N N 1.847 5.640 -23.294 -2.938 1.140 0.222 BR1 B5H 13 B5H O2 O2 O 0 1 N N N 5.660 13.954 -24.528 2.809 2.726 -0.734 O2 B5H 14 B5H O3 O3 O 0 1 N N N 2.212 12.857 -27.295 4.499 -1.160 0.777 O3 B5H 15 B5H H10 H10 H 0 1 N N N 4.593 11.637 -23.910 0.932 0.908 -0.714 H10 B5H 16 B5H HB HB H 0 1 N N N 1.858 10.276 -26.154 2.077 -2.605 0.418 HB B5H 17 B5H HD1 HD1 H 0 1 N N N 2.976 11.276 -22.727 -0.014 -3.754 -0.510 HD1 B5H 18 B5H HD2 HD2 H 0 1 N N N 1.998 7.932 -25.184 -0.083 0.432 0.449 HD2 B5H 19 B5H HE1 HE1 H 0 1 N N N 2.995 9.818 -20.752 -2.452 -3.710 -0.821 HE1 B5H 20 B5H HZ HZ H 0 1 N N N 2.514 7.411 -20.979 -3.701 -1.614 -0.507 HZ B5H 21 B5H H11 H11 H 0 1 N N N 4.114 14.535 -26.572 4.846 1.386 0.158 H11 B5H 22 # 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 B5H N10 CA SING N N 1 B5H N10 C2 SING N N 2 B5H CA CB DOUB N Z 3 B5H CA C SING N N 4 B5H CB CG SING N N 5 B5H CG CD1 SING Y N 6 B5H CG CD2 DOUB Y N 7 B5H CD1 CE1 DOUB Y N 8 B5H CE1 CZ SING Y N 9 B5H CZ CE2 DOUB Y N 10 B5H CE2 CD2 SING Y N 11 B5H CE2 BR1 SING N N 12 B5H C N11 SING N N 13 B5H C O3 DOUB N N 14 B5H N11 C2 SING N N 15 B5H C2 O2 DOUB N N 16 B5H N10 H10 SING N N 17 B5H CB HB SING N N 18 B5H CD1 HD1 SING N N 19 B5H CD2 HD2 SING N N 20 B5H CE1 HE1 SING N N 21 B5H CZ HZ SING N N 22 B5H N11 H11 SING N N 23 # 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 B5H SMILES ACDLabs 12.01 "O=C2NC(=C\c1cc(Br)ccc1)/C(=O)N2" B5H InChI InChI 1.03 "InChI=1S/C10H7BrN2O2/c11-7-3-1-2-6(4-7)5-8-9(14)13-10(15)12-8/h1-5H,(H2,12,13,14,15)/b8-5-" B5H InChIKey InChI 1.03 CFJZPYYYXHXWSB-YVMONPNESA-N B5H SMILES_CANONICAL CACTVS 3.385 "Brc1cccc(c1)\C=C2/NC(=O)NC2=O" B5H SMILES CACTVS 3.385 "Brc1cccc(c1)C=C2NC(=O)NC2=O" B5H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Br)/C=C\2/C(=O)NC(=O)N2" B5H SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Br)C=C2C(=O)NC(=O)N2" # 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 B5H "SYSTEMATIC NAME" ACDLabs 12.01 "(5Z)-5-(3-bromobenzylidene)imidazolidine-2,4-dione" B5H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5Z)-5-[(3-bromophenyl)methylidene]imidazolidine-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B5H "Create component" 2014-05-01 EBI B5H "Initial release" 2014-07-02 RCSB #