data_2BE # _chem_comp.id 2BE _chem_comp.name "4-chloro-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 Br2 Cl 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 448.494 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2BE _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 3DOY _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 2BE CAJ CAJ C 0 1 Y N N -18.301 -16.378 -11.978 -5.833 -1.224 0.003 CAJ 2BE 1 2BE CAH CAH C 0 1 Y N N -19.503 -15.697 -11.901 -7.170 -0.886 0.004 CAH 2BE 2 2BE CAP CAP C 0 1 Y N N -19.511 -14.324 -12.052 -7.550 0.446 0.002 CAP 2BE 3 2BE CLAD CLAD CL 0 0 N N N -20.990 -13.454 -11.960 -9.235 0.864 0.003 CLAD 2BE 4 2BE CAI CAI C 0 1 Y N N -18.327 -13.641 -12.274 -6.591 1.446 0.001 CAI 2BE 5 2BE CAK CAK C 0 1 Y N N -17.122 -14.325 -12.342 -5.251 1.120 0.001 CAK 2BE 6 2BE CAT CAT C 0 1 Y N N -17.109 -15.696 -12.184 -4.862 -0.221 0.002 CAT 2BE 7 2BE CAO CAO C 0 1 N N N -15.802 -16.471 -12.307 -3.428 -0.577 0.002 CAO 2BE 8 2BE OAA OAA O 0 1 N N N -15.707 -17.280 -13.224 -3.092 -1.746 0.002 OAA 2BE 9 2BE NAN NAN N 0 1 N N N -14.810 -16.181 -11.458 -2.493 0.393 0.000 NAN 2BE 10 2BE NAM NAM N 0 1 N N N -13.724 -16.760 -11.543 -1.133 0.056 -0.000 NAM 2BE 11 2BE CAG CAG C 0 1 N N N -13.575 -17.683 -12.470 -0.232 0.990 -0.001 CAG 2BE 12 2BE CAU CAU C 0 1 Y N N -12.415 -18.406 -12.727 1.198 0.636 -0.002 CAU 2BE 13 2BE CAL CAL C 0 1 Y N N -11.171 -17.960 -12.292 2.169 1.640 -0.003 CAL 2BE 14 2BE CAS CAS C 0 1 Y N N -10.025 -18.691 -12.592 3.507 1.303 -0.003 CAS 2BE 15 2BE BRAE BRAE BR 0 0 N N N -8.333 -18.107 -12.001 4.820 2.663 -0.004 BRAE 2BE 16 2BE CAQ CAQ C 0 1 Y N N -10.130 -19.862 -13.334 3.892 -0.032 -0.003 CAQ 2BE 17 2BE OAB OAB O 0 1 N N N -9.022 -20.579 -13.634 5.212 -0.356 -0.003 OAB 2BE 18 2BE CAV CAV C 0 1 Y N N -11.367 -20.311 -13.779 2.934 -1.037 -0.002 CAV 2BE 19 2BE BRAF BRAF BR 0 0 N N N -11.490 -21.910 -14.789 3.467 -2.851 -0.001 BRAF 2BE 20 2BE CAR CAR C 0 1 Y N N -12.503 -19.578 -13.478 1.588 -0.711 0.005 CAR 2BE 21 2BE OAC OAC O 0 1 N N N -13.706 -20.023 -13.917 0.650 -1.693 0.012 OAC 2BE 22 2BE HAJ HAJ H 0 1 N N N -18.290 -17.453 -11.877 -5.538 -2.263 0.008 HAJ 2BE 23 2BE HAH HAH H 0 1 N N N -20.424 -16.233 -11.725 -7.922 -1.661 0.005 HAH 2BE 24 2BE HAI HAI H 0 1 N N N -18.342 -12.568 -12.395 -6.893 2.483 0.000 HAI 2BE 25 2BE HAK HAK H 0 1 N N N -16.201 -13.789 -12.517 -4.504 1.900 -0.001 HAK 2BE 26 2BE HNAN HNAN H 0 0 N N N -14.950 -15.490 -10.749 -2.761 1.325 -0.000 HNAN 2BE 27 2BE HAG HAG H 0 1 N N N -14.434 -17.899 -13.089 -0.531 2.028 -0.002 HAG 2BE 28 2BE HAL HAL H 0 1 N N N -11.094 -17.046 -11.721 1.873 2.678 -0.004 HAL 2BE 29 2BE HOAB HOAB H 0 0 N N N -8.996 -20.747 -14.569 5.594 -0.449 0.881 HOAB 2BE 30 2BE HOAC HOAC H 0 0 N N N -14.294 -20.127 -13.178 0.377 -1.982 -0.870 HOAC 2BE 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 2BE CAJ CAH DOUB Y N 1 2BE CAJ CAT SING Y N 2 2BE CAH CAP SING Y N 3 2BE CAP CLAD SING N N 4 2BE CAP CAI DOUB Y N 5 2BE CAI CAK SING Y N 6 2BE CAK CAT DOUB Y N 7 2BE CAT CAO SING N N 8 2BE CAO OAA DOUB N N 9 2BE CAO NAN SING N N 10 2BE NAN NAM SING N N 11 2BE NAM CAG DOUB N N 12 2BE CAG CAU SING N N 13 2BE CAU CAL DOUB Y N 14 2BE CAU CAR SING Y N 15 2BE CAL CAS SING Y N 16 2BE CAS BRAE SING N E 17 2BE CAS CAQ DOUB Y N 18 2BE CAQ OAB SING N N 19 2BE CAQ CAV SING Y N 20 2BE CAV BRAF SING N N 21 2BE CAV CAR DOUB Y N 22 2BE CAR OAC SING N N 23 2BE CAJ HAJ SING N N 24 2BE CAH HAH SING N N 25 2BE CAI HAI SING N N 26 2BE CAK HAK SING N N 27 2BE NAN HNAN SING N N 28 2BE CAG HAG SING N N 29 2BE CAL HAL SING N N 30 2BE OAB HOAB SING N N 31 2BE 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 2BE SMILES ACDLabs 10.04 "Brc1cc(c(O)c(Br)c1O)\C=N\NC(=O)c2ccc(Cl)cc2" 2BE SMILES_CANONICAL CACTVS 3.341 "Oc1c(Br)cc(/C=N/NC(=O)c2ccc(Cl)cc2)c(O)c1Br" 2BE SMILES CACTVS 3.341 "Oc1c(Br)cc(C=NNC(=O)c2ccc(Cl)cc2)c(O)c1Br" 2BE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br)Cl" 2BE SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br)Cl" 2BE InChI InChI 1.03 "InChI=1S/C14H9Br2ClN2O3/c15-10-5-8(12(20)11(16)13(10)21)6-18-19-14(22)7-1-3-9(17)4-2-7/h1-6,20-21H,(H,19,22)/b18-6+" 2BE InChIKey InChI 1.03 ZDMUFSJTENTNDA-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 2BE "SYSTEMATIC NAME" ACDLabs 10.04 "4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide" 2BE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-chloro-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 2BE "Create component" 2008-07-16 PDBJ 2BE "Modify aromatic_flag" 2011-06-04 RCSB 2BE "Modify descriptor" 2011-06-04 RCSB #