data_LJ5
# 
_chem_comp.id                                    LJ5 
_chem_comp.name                                  N-(3,5-dibromo-4-hydroxyphenyl)benzamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H9 Br2 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-25 
_chem_comp.pdbx_modified_date                    2008-10-24 
_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                        371.024 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LJ5 
_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        3CN4 
_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 
LJ5 CAJ  CAJ  C  0 1 Y N N -0.999 0.971  -4.179  0.028  0.871  -0.199 CAJ  LJ5 1  
LJ5 CAO  CAO  C  0 1 Y N N -0.913 0.805  -2.800  -1.318 1.174  -0.120 CAO  LJ5 2  
LJ5 BRAC BRAC BR 0 0 N N N -2.075 1.796  -1.644  -1.885 2.978  -0.146 BRAC LJ5 3  
LJ5 CAR  CAR  C  0 1 Y N N 0.042  -0.065 -2.273  -2.254 0.154  -0.023 CAR  LJ5 4  
LJ5 OAB  OAB  O  0 1 N N N 0.150  -0.227 -0.919  -3.579 0.452  0.054  OAB  LJ5 5  
LJ5 CAP  CAP  C  0 1 Y N N 0.875  -0.761 -3.156  -1.839 -1.170 -0.004 CAP  LJ5 6  
LJ5 BRAD BRAD BR 0 0 N N N 2.211  -1.965 -2.561  -3.115 -2.559 0.129  BRAD LJ5 7  
LJ5 CAK  CAK  C  0 1 Y N N 0.764  -0.602 -4.531  -0.493 -1.474 -0.082 CAK  LJ5 8  
LJ5 CAN  CAN  C  0 1 Y N N -0.196 0.259  -5.068  0.444  -0.453 -0.180 CAN  LJ5 9  
LJ5 NAL  NAL  N  0 1 N N N -0.316 0.527  -6.383  1.807  -0.761 -0.260 NAL  LJ5 10 
LJ5 CAM  CAM  C  0 1 N N N 0.303  -0.024 -7.453  2.718  0.065  0.292  CAM  LJ5 11 
LJ5 OAA  OAA  O  0 1 N N N 1.046  -1.021 -7.428  2.352  1.025  0.943  OAA  LJ5 12 
LJ5 CAQ  CAQ  C  0 1 Y N N -0.042 0.678  -8.819  4.161  -0.196 0.108  CAQ  LJ5 13 
LJ5 CAH  CAH  C  0 1 Y N N -0.215 2.075  -8.910  5.107  0.657  0.679  CAH  LJ5 14 
LJ5 CAF  CAF  C  0 1 Y N N -0.528 2.753  -10.106 6.452  0.408  0.503  CAF  LJ5 15 
LJ5 CAE  CAE  C  0 1 Y N N -0.639 1.945  -11.240 6.865  -0.686 -0.237 CAE  LJ5 16 
LJ5 CAG  CAG  C  0 1 Y N N -0.432 0.561  -11.198 5.933  -1.536 -0.806 CAG  LJ5 17 
LJ5 CAI  CAI  C  0 1 Y N N -0.144 -0.074 -9.992  4.584  -1.301 -0.633 CAI  LJ5 18 
LJ5 HAJ  HAJ  H  0 1 N N N -1.714 1.677  -4.575  0.756  1.665  -0.280 HAJ  LJ5 19 
LJ5 HOAB HOAB H  0 0 N N N 0.175  -1.154 -0.711  -4.020 0.508  -0.805 HOAB LJ5 20 
LJ5 HAK  HAK  H  0 1 N N N 1.424  -1.147 -5.189  -0.170 -2.504 -0.068 HAK  LJ5 21 
LJ5 HNAL HNAL H  0 0 N N N -0.969 1.251  -6.605  2.097  -1.568 -0.714 HNAL LJ5 22 
LJ5 HAH  HAH  H  0 1 N N N -0.101 2.660  -8.010  4.786  1.512  1.257  HAH  LJ5 23 
LJ5 HAF  HAF  H  0 1 N N N -0.672 3.823  -10.143 7.185  1.067  0.944  HAF  LJ5 24 
LJ5 HAE  HAE  H  0 1 N N N -0.894 2.405  -12.184 7.919  -0.877 -0.372 HAE  LJ5 25 
LJ5 HAG  HAG  H  0 1 N N N -0.496 -0.018 -12.107 6.261  -2.387 -1.384 HAG  LJ5 26 
LJ5 HAI  HAI  H  0 1 N N N -0.000 -1.144 -9.964  3.858  -1.967 -1.074 HAI  LJ5 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 
LJ5 CAJ CAO  DOUB Y N 1  
LJ5 CAJ CAN  SING Y N 2  
LJ5 CAO BRAC SING N N 3  
LJ5 CAO CAR  SING N N 4  
LJ5 CAR OAB  SING Y N 5  
LJ5 CAR CAP  DOUB N N 6  
LJ5 CAP BRAD SING Y N 7  
LJ5 CAP CAK  SING N N 8  
LJ5 CAK CAN  DOUB N N 9  
LJ5 CAN NAL  SING Y N 10 
LJ5 NAL CAM  SING Y N 11 
LJ5 CAM OAA  DOUB N N 12 
LJ5 CAM CAQ  SING N N 13 
LJ5 CAQ CAH  DOUB N N 14 
LJ5 CAQ CAI  SING N N 15 
LJ5 CAH CAF  SING N N 16 
LJ5 CAF CAE  DOUB N N 17 
LJ5 CAE CAG  SING Y N 18 
LJ5 CAG CAI  DOUB Y N 19 
LJ5 CAJ HAJ  SING Y N 20 
LJ5 OAB HOAB SING N N 21 
LJ5 CAK HAK  SING Y N 22 
LJ5 NAL HNAL SING N N 23 
LJ5 CAH HAH  SING Y N 24 
LJ5 CAF HAF  SING N N 25 
LJ5 CAE HAE  SING Y N 26 
LJ5 CAG HAG  SING N N 27 
LJ5 CAI HAI  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 
LJ5 SMILES           ACDLabs              10.04 Brc1cc(cc(Br)c1O)NC(=O)c2ccccc2                                                                  
LJ5 InChI            InChI                1.02b InChI=1/C13H9Br2NO2/c14-10-6-9(7-11(15)12(10)17)16-13(18)8-4-2-1-3-5-8/h1-7,17H,(H,16,18)/f/h16H 
LJ5 InChIKey         InChI                1.02b HKODPZBPODONGO-WYUMXYHSCB                                                                        
LJ5 SMILES_CANONICAL CACTVS               3.341 Oc1c(Br)cc(NC(=O)c2ccccc2)cc1Br                                                                  
LJ5 SMILES           CACTVS               3.341 Oc1c(Br)cc(NC(=O)c2ccccc2)cc1Br                                                                  
LJ5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(=O)Nc2cc(c(c(c2)Br)O)Br                                                              
LJ5 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(=O)Nc2cc(c(c(c2)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 
LJ5 "SYSTEMATIC NAME" ACDLabs              10.04 N-(3,5-dibromo-4-hydroxyphenyl)benzamide  
LJ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(3,5-dibromo-4-hydroxy-phenyl)benzamide 
# 
