data_4BE # _chem_comp.id 4BE _chem_comp.name "4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H9 Br3 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 492.945 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4BE _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 3DP2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 4BE CAJ CAJ C 0 1 Y N N 17.166 14.795 -11.567 -4.936 -1.452 0.001 CAJ 4BE 1 4BE CAH CAH C 0 1 Y N N 18.452 14.282 -11.428 -6.282 -1.152 0.002 CAH 4BE 2 4BE CAP CAP C 0 1 Y N N 19.540 14.991 -11.922 -6.701 0.169 0.002 CAP 4BE 3 4BE BRAD BRAD BR 0 0 N N N 21.315 14.405 -11.625 -8.548 0.571 0.003 BRAD 4BE 4 4BE CAI CAI C 0 1 Y N N 19.362 16.206 -12.572 -5.771 1.195 0.001 CAI 4BE 5 4BE CAK CAK C 0 1 Y N N 18.077 16.714 -12.711 -4.422 0.908 -0.001 CAK 4BE 6 4BE CAU CAU C 0 1 Y N N 16.990 16.016 -12.207 -3.994 -0.421 0.000 CAU 4BE 7 4BE CAO CAO C 0 1 N N N 15.627 16.692 -12.333 -2.551 -0.735 -0.000 CAO 4BE 8 4BE OAA OAA O 0 1 N N N 15.541 17.701 -13.032 -2.181 -1.894 0.000 OAA 4BE 9 4BE NAN NAN N 0 1 N N N 14.596 16.130 -11.706 -1.644 0.262 -0.001 NAN 4BE 10 4BE NAM NAM N 0 1 N N N 13.494 16.676 -11.784 -0.275 -0.036 -0.002 NAM 4BE 11 4BE CAG CAG C 0 1 N N N 13.429 17.794 -12.482 0.599 0.924 -0.002 CAG 4BE 12 4BE CAT CAT C 0 1 Y N N 12.283 18.546 -12.695 2.038 0.611 -0.003 CAT 4BE 13 4BE CAL CAL C 0 1 Y N N 11.037 18.098 -12.273 2.980 1.642 -0.004 CAL 4BE 14 4BE CAQ CAQ C 0 1 Y N N 9.903 18.815 -12.633 4.327 1.345 -0.004 CAQ 4BE 15 4BE BRAE BRAE BR 0 0 N N N 8.186 18.207 -12.118 5.601 2.742 -0.004 BRAE 4BE 16 4BE CAR CAR C 0 1 Y N N 10.005 19.967 -13.402 4.750 0.021 -0.002 CAR 4BE 17 4BE OAB OAB O 0 1 N N N 8.883 20.623 -13.803 6.079 -0.264 -0.002 OAB 4BE 18 4BE CAV CAV C 0 1 Y N N 11.256 20.417 -13.808 3.822 -1.011 -0.001 CAV 4BE 19 4BE BRAF BRAF BR 0 0 N N N 11.413 21.985 -14.857 4.407 -2.809 0.001 BRAF 4BE 20 4BE CAS CAS C 0 1 Y N N 12.395 19.707 -13.453 2.468 -0.724 0.004 CAS 4BE 21 4BE OAC OAC O 0 1 N N N 13.617 20.159 -13.841 1.558 -1.733 0.010 OAC 4BE 22 4BE HAJ HAJ H 0 1 N N N 16.316 14.251 -11.183 -4.611 -2.482 0.006 HAJ 4BE 23 4BE HAH HAH H 0 1 N N N 18.604 13.333 -10.936 -7.012 -1.948 0.002 HAH 4BE 24 4BE HAI HAI H 0 1 N N N 20.211 16.747 -12.963 -6.103 2.223 0.001 HAI 4BE 25 4BE HAK HAK H 0 1 N N N 17.924 17.657 -13.214 -3.699 1.710 -0.002 HAK 4BE 26 4BE HNAN HNAN H 0 0 N N N 14.713 15.285 -11.184 -1.939 1.186 -0.002 HNAN 4BE 27 4BE HAG HAG H 0 1 N N N 14.346 18.154 -12.925 0.270 1.953 -0.003 HAG 4BE 28 4BE HAL HAL H 0 1 N N N 10.951 17.204 -11.673 2.655 2.672 -0.005 HAL 4BE 29 4BE HOAB HOAB H 0 0 N N N 8.320 20.776 -13.053 6.463 -0.346 0.882 HOAB 4BE 30 4BE HOAC HOAC H 0 0 N N N 13.631 20.264 -14.785 1.293 -2.030 -0.871 HOAC 4BE 31 # 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 4BE CAJ CAH DOUB Y N 1 4BE CAJ CAU SING Y N 2 4BE CAH CAP SING Y N 3 4BE CAP BRAD SING N N 4 4BE CAP CAI DOUB Y N 5 4BE CAI CAK SING Y N 6 4BE CAK CAU DOUB Y N 7 4BE CAU CAO SING N N 8 4BE CAO OAA DOUB N N 9 4BE CAO NAN SING N N 10 4BE NAN NAM SING N N 11 4BE NAM CAG DOUB N N 12 4BE CAG CAT SING N N 13 4BE CAT CAL DOUB Y N 14 4BE CAT CAS SING Y N 15 4BE CAL CAQ SING Y N 16 4BE CAQ BRAE SING N E 17 4BE CAQ CAR DOUB Y N 18 4BE CAR OAB SING N N 19 4BE CAR CAV SING Y N 20 4BE CAV BRAF SING N N 21 4BE CAV CAS DOUB Y N 22 4BE CAS OAC SING N N 23 4BE CAJ HAJ SING N N 24 4BE CAH HAH SING N N 25 4BE CAI HAI SING N N 26 4BE CAK HAK SING N N 27 4BE NAN HNAN SING N N 28 4BE CAG HAG SING N N 29 4BE CAL HAL SING N N 30 4BE OAB HOAB SING N N 31 4BE OAC HOAC SING N N 32 # 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 4BE SMILES ACDLabs 10.04 "Brc1cc(c(O)c(Br)c1O)\C=N\NC(=O)c2ccc(Br)cc2" 4BE SMILES_CANONICAL CACTVS 3.341 "Oc1c(Br)cc(/C=N/NC(=O)c2ccc(Br)cc2)c(O)c1Br" 4BE SMILES CACTVS 3.341 "Oc1c(Br)cc(C=NNC(=O)c2ccc(Br)cc2)c(O)c1Br" 4BE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br)Br" 4BE SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br)Br" 4BE InChI InChI 1.03 "InChI=1S/C14H9Br3N2O3/c15-9-3-1-7(2-4-9)14(22)19-18-6-8-5-10(16)13(21)11(17)12(8)20/h1-6,20-21H,(H,19,22)/b18-6+" 4BE InChIKey InChI 1.03 HKNUDJDAVYPTGD-NGYBGAFCSA-N # 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 4BE "SYSTEMATIC NAME" ACDLabs 10.04 "4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide" 4BE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-bromo-N-[(3,5-dibromo-2,4-dihydroxy-phenyl)methylideneamino]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4BE "Create component" 2008-07-16 PDBJ 4BE "Modify aromatic_flag" 2011-06-04 RCSB 4BE "Modify descriptor" 2011-06-04 RCSB #