data_BDE
# 
_chem_comp.id                                    BDE 
_chem_comp.name                                  "N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H9 Br2 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-04-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        415.037 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BDE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
BDE CAE  CAE  C  0 1 Y N N -92.774 66.171 104.882 -6.650 -0.815 0.006  CAE  BDE 1  
BDE CAF  CAF  C  0 1 Y N N -93.930 65.431 105.109 -7.957 -0.361 0.005  CAF  BDE 2  
BDE CAA  CAA  C  0 1 Y N N -93.799 64.117 105.550 -8.201 1.001  0.002  CAA  BDE 3  
BDE NAB  NAB  N  0 1 Y N N -92.599 63.594 105.738 -7.209 1.871  0.000  NAB  BDE 4  
BDE CAC  CAC  C  0 1 Y N N -91.479 64.269 105.530 -5.949 1.489  0.006  CAC  BDE 5  
BDE CAD  CAD  C  0 1 Y N N -91.527 65.592 105.099 -5.619 0.133  0.003  CAD  BDE 6  
BDE CAG  CAG  C  0 1 N N N -90.271 66.468 105.048 -4.204 -0.296 0.004  CAG  BDE 7  
BDE OAU  OAU  O  0 1 N N N -90.346 67.621 105.472 -3.928 -1.480 0.006  OAU  BDE 8  
BDE NAH  NAH  N  0 1 N N N -89.143 65.926 104.582 -3.221 0.625  0.002  NAH  BDE 9  
BDE NAI  NAI  N  0 1 N N N -88.026 66.406 104.799 -1.880 0.219  0.002  NAI  BDE 10 
BDE CAJ  CAJ  C  0 1 N N N -87.904 67.585 105.387 -0.932 1.107  0.000  CAJ  BDE 11 
BDE CAK  CAK  C  0 1 Y N N -86.763 68.356 105.595 0.477  0.679  0.000  CAK  BDE 12 
BDE CAL  CAL  C  0 1 Y N N -85.463 67.946 105.296 1.499  1.633  -0.002 CAL  BDE 13 
BDE CAM  CAM  C  0 1 Y N N -84.386 68.750 105.670 2.817  1.229  -0.002 CAM  BDE 14 
BDE BRAT BRAT BR 0 0 N N N -82.578 68.273 105.359 4.199  2.520  -0.005 BRAT BDE 15 
BDE CAN  CAN  C  0 1 Y N N -84.600 69.954 106.334 3.134  -0.125 0.000  CAN  BDE 16 
BDE OAS  OAS  O  0 1 N N N -83.542 70.716 106.723 4.435  -0.516 -0.001 OAS  BDE 17 
BDE CAO  CAO  C  0 1 Y N N -85.896 70.364 106.624 2.126  -1.079 -0.003 CAO  BDE 18 
BDE BRAR BRAR BR 0 0 N N N -86.177 71.989 107.556 2.566  -2.918 -0.001 BRAR BDE 19 
BDE CAP  CAP  C  0 1 Y N N -86.973 69.566 106.252 0.799  -0.685 0.002  CAP  BDE 20 
BDE OAQ  OAQ  O  0 1 N N N -88.239 69.983 106.529 -0.189 -1.618 0.004  OAQ  BDE 21 
BDE HAE  HAE  H  0 1 N N N -92.844 67.192 104.538 -6.431 -1.872 0.007  HAE  BDE 22 
BDE HAF  HAF  H  0 1 N N N -94.905 65.865 104.947 -8.778 -1.063 0.006  HAF  BDE 23 
BDE HAA  HAA  H  0 1 N N N -94.681 63.523 105.739 -9.221 1.358  0.002  HAA  BDE 24 
BDE HAC  HAC  H  0 1 N N N -90.525 63.791 105.695 -5.165 2.231  0.004  HAC  BDE 25 
BDE HAH  HAH  H  0 1 N N N -89.206 65.093 104.032 -3.441 1.570  0.000  HAH  BDE 26 
BDE HAJ  HAJ  H  0 1 N N N -88.823 68.012 105.760 -1.178 2.158  -0.002 HAJ  BDE 27 
BDE HAL  HAL  H  0 1 N N N -85.292 67.013 104.779 1.257  2.685  -0.003 HAL  BDE 28 
BDE HAS  HAS  H  0 1 N N N -82.986 70.894 105.973 4.704  -0.595 0.924  HAS  BDE 29 
BDE HAQ  HAQ  H  0 1 N N N -88.342 70.080 107.468 -0.392 -1.811 -0.921 HAQ  BDE 30 
# 
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 
BDE CAE CAF  DOUB Y N 1  
BDE CAE CAD  SING Y N 2  
BDE CAE HAE  SING N N 3  
BDE CAF CAA  SING Y N 4  
BDE CAF HAF  SING N N 5  
BDE CAA NAB  DOUB Y N 6  
BDE CAA HAA  SING N N 7  
BDE NAB CAC  SING Y N 8  
BDE CAC CAD  DOUB Y N 9  
BDE CAC HAC  SING N N 10 
BDE CAD CAG  SING N N 11 
BDE CAG OAU  DOUB N N 12 
BDE CAG NAH  SING N N 13 
BDE NAH NAI  SING N N 14 
BDE NAH HAH  SING N N 15 
BDE NAI CAJ  DOUB N E 16 
BDE CAJ CAK  SING N N 17 
BDE CAJ HAJ  SING N N 18 
BDE CAK CAL  DOUB Y N 19 
BDE CAK CAP  SING Y N 20 
BDE CAL CAM  SING Y N 21 
BDE CAL HAL  SING N N 22 
BDE CAM BRAT SING N N 23 
BDE CAM CAN  DOUB Y N 24 
BDE CAN OAS  SING N N 25 
BDE CAN CAO  SING Y N 26 
BDE OAS HAS  SING N N 27 
BDE CAO BRAR SING N N 28 
BDE CAO CAP  DOUB Y N 29 
BDE CAP OAQ  SING N N 30 
BDE OAQ HAQ  SING N N 31 
# 
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 
BDE SMILES           ACDLabs              10.04 O=C(N\N=C\c1cc(Br)c(O)c(Br)c1O)c2cccnc2                                                                             
BDE InChI            InChI                1.02b InChI=1/C13H9Br2N3O3/c14-9-4-8(11(19)10(15)12(9)20)6-17-18-13(21)7-2-1-3-16-5-7/h1-6,19-20H,(H,18,21)/b17-6+/f/h18H 
BDE InChIKey         InChI                1.02b PYVJEAZDEZTGIS-YGPRYAIQDB                                                                                           
BDE SMILES_CANONICAL CACTVS               3.341 Oc1c(Br)cc(/C=N/NC(=O)c2cccnc2)c(O)c1Br                                                                             
BDE SMILES           CACTVS               3.341 Oc1c(Br)cc(C=NNC(=O)c2cccnc2)c(O)c1Br                                                                               
BDE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cnc1)C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br                                                                           
BDE SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cnc1)C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br                                                                             
# 
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 
BDE "SYSTEMATIC NAME" ACDLabs              10.04 "N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]pyridine-3-carbohydrazide" 
BDE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(3,5-dibromo-2,4-dihydroxy-phenyl)methylideneamino]pyridine-3-carboxamide      
# 
