data_BRY
# 
_chem_comp.id                                    BRY 
_chem_comp.name                                  
;(2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIATE
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H9 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                     2005-01-10 
_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                        341.159 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BRY 
_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        2BHE 
_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 
BRY C1  C1  C  0 1 Y N N 23.857 8.519  8.177  -1.216 0.085  -3.076 C1  BRY 1  
BRY C2  C2  C  0 1 N N N 25.086 7.834  8.634  -0.789 0.165  -1.667 C2  BRY 2  
BRY C3  C3  C  0 1 Y N N 23.142 7.590  7.437  -0.059 -0.111 -3.845 C3  BRY 3  
BRY N4  N4  N  0 1 N N N 23.792 6.350  7.351  1.050  -0.153 -3.014 N4  BRY 4  
BRY C5  C5  C  0 1 Y N N 21.882 7.921  6.834  -0.178 -0.228 -5.226 C5  BRY 5  
BRY C7  C7  C  0 1 Y N N 21.439 9.247  7.032  -1.418 -0.150 -5.825 C7  BRY 6  
BRY C9  C9  C  0 1 Y N N 22.190 10.171 7.796  -2.560 0.044  -5.064 C9  BRY 7  
BRY C11 C11 C  0 1 Y N N 23.434 9.820  8.373  -2.466 0.162  -3.693 C11 BRY 8  
BRY C13 C13 C  0 1 N N N 24.996 6.419  8.072  0.683  0.009  -1.698 C13 BRY 9  
BRY C14 C14 C  0 1 N N N 25.828 5.412  8.174  1.530  0.019  -0.609 C14 BRY 10 
BRY C15 C15 C  0 1 N N N 25.601 4.116  7.488  3.010  0.045  -0.618 C15 BRY 11 
BRY N16 N16 N  0 1 N N N 26.594 3.247  7.889  3.430  0.047  0.658  N16 BRY 12 
BRY C17 C17 C  0 1 Y N N 27.564 3.930  8.644  2.358  0.023  1.544  C17 BRY 13 
BRY C18 C18 C  0 1 Y N N 27.147 5.257  8.887  1.157  0.005  0.819  C18 BRY 14 
BRY C19 C19 C  0 1 Y N N 28.688 3.390  9.165  2.308  0.017  2.933  C19 BRY 15 
BRY C20 C20 C  0 1 Y N N 29.517 4.215  9.941  1.091  -0.007 3.584  C20 BRY 16 
BRY C21 C21 C  0 1 Y N N 29.161 5.558  10.166 -0.093 -0.024 2.865  C21 BRY 17 
BRY C22 C22 C  0 1 Y N N 27.956 6.106  9.667  -0.066 -0.023 1.485  C22 BRY 18 
BRY O23 O23 O  0 1 N N N 24.565 3.778  6.870  3.720  0.062  -1.605 O23 BRY 19 
BRY O1  O1  O  0 1 N N N 25.979 8.283  9.322  -1.494 0.326  -0.689 O1  BRY 20 
BRY BR1 BR1 BR 0 0 N N N 30.282 6.625  11.164 -1.750 -0.058 3.777  BR1 BRY 21 
BRY H4  H4  H  0 1 N N N 23.447 5.532  6.848  1.962  -0.280 -3.320 H4  BRY 22 
BRY H5  H5  H  0 1 N N N 21.298 7.187  6.254  0.703  -0.379 -5.832 H5  BRY 23 
BRY H7  H7  H  0 1 N N N 20.486 9.570  6.581  -1.501 -0.242 -6.898 H7  BRY 24 
BRY H9  H9  H  0 1 N N N 21.796 11.190 7.946  -3.525 0.104  -5.545 H9  BRY 25 
BRY H11 H11 H  0 1 N N N 24.033 10.546 8.948  -3.355 0.314  -3.100 H11 BRY 26 
BRY H16 H16 H  0 1 N N N 26.621 2.251  7.669  4.362  0.062  0.928  H16 BRY 27 
BRY H19 H19 H  0 1 N N N 28.946 2.333  8.986  3.224  0.030  3.505  H19 BRY 28 
BRY H20 H20 H  0 1 N N N 30.447 3.811  10.374 1.061  -0.011 4.664  H20 BRY 29 
BRY H22 H22 H  0 1 N N N 27.664 7.148  9.879  -0.988 -0.043 0.924  H22 BRY 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 
BRY C1  C2  SING N N 1  
BRY C1  C3  DOUB Y N 2  
BRY C1  C11 SING Y N 3  
BRY C2  C13 SING N N 4  
BRY C2  O1  DOUB N N 5  
BRY C3  N4  SING N N 6  
BRY C3  C5  SING Y N 7  
BRY N4  C13 SING N N 8  
BRY N4  H4  SING N N 9  
BRY C5  C7  DOUB Y N 10 
BRY C5  H5  SING N N 11 
BRY C7  C9  SING Y N 12 
BRY C7  H7  SING N N 13 
BRY C9  C11 DOUB Y N 14 
BRY C9  H9  SING N N 15 
BRY C11 H11 SING N N 16 
BRY C13 C14 DOUB N Z 17 
BRY C14 C15 SING N N 18 
BRY C14 C18 SING N N 19 
BRY C15 N16 SING N N 20 
BRY C15 O23 DOUB N N 21 
BRY N16 C17 SING N N 22 
BRY N16 H16 SING N N 23 
BRY C17 C18 DOUB Y N 24 
BRY C17 C19 SING Y N 25 
BRY C18 C22 SING Y N 26 
BRY C19 C20 DOUB Y N 27 
BRY C19 H19 SING N N 28 
BRY C20 C21 SING Y N 29 
BRY C20 H20 SING N N 30 
BRY C21 C22 DOUB Y N 31 
BRY C21 BR1 SING N N 32 
BRY C22 H22 SING N N 33 
# 
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 
BRY SMILES           ACDLabs              10.04 "O=C/4c1ccccc1NC\4=C3/c2cc(Br)ccc2NC3=O"                                                                           
BRY SMILES_CANONICAL CACTVS               3.341 "Brc1ccc2NC(=O)/C(=C/3Nc4ccccc4C/3=O)c2c1"                                                                         
BRY SMILES           CACTVS               3.341 "Brc1ccc2NC(=O)C(=C3Nc4ccccc4C3=O)c2c1"                                                                            
BRY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(=O)/C(=C/3\c4cc(ccc4NC3=O)Br)/N2"                                                                    
BRY SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(=O)C(=C3c4cc(ccc4NC3=O)Br)N2"                                                                        
BRY InChI            InChI                1.03  "InChI=1S/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,18H,(H,19,21)/b14-13-" 
BRY InChIKey         InChI                1.03  IEQQJQHHJMQETK-YPKPFQOOSA-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 
BRY "SYSTEMATIC NAME" ACDLabs              10.04 "(2Z)-5'-bromo-2,3'-biindole-2',3(1H,1'H)-dione"           
BRY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3Z)-5-bromo-3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BRY "Create component"  2005-01-10 EBI  
BRY "Modify descriptor" 2011-06-04 RCSB 
# 
