data_106
# 
_chem_comp.id                                    106 
_chem_comp.name                                  4-(5-BROMO-2-OXO-2H-INDOL-3-YLAZO)-BENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H9 Br N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-10-03 
_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                        393.215 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     106 
_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        1FVT 
_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 
106 N1   N1   N  0 1 N N N 40.576 9.993  -15.528 3.304  -0.025 -3.442 N1   106 1  
106 C2   C2   C  0 1 N N N 39.704 10.496 -14.608 3.468  -0.008 -2.128 C2   106 2  
106 C3   C3   C  0 1 N N N 39.952 9.850  -13.298 2.113  -0.001 -1.479 C3   106 3  
106 C4   C4   C  0 1 Y N N 41.788 8.102  -12.606 -0.210 -0.001 -2.630 C4   106 4  
106 C5   C5   C  0 1 Y N N 42.928 7.332  -13.173 -0.811 -0.010 -3.857 C5   106 5  
106 C6   C6   C  0 1 Y N N 43.311 7.435  -14.607 -0.060 -0.024 -5.026 C6   106 6  
106 C7   C7   C  0 1 Y N N 42.519 8.317  -15.484 1.321  -0.030 -4.999 C7   106 7  
106 C8   C8   C  0 1 Y N N 41.411 9.116  -14.924 1.990  -0.022 -3.775 C8   106 8  
106 C9   C9   C  0 1 Y N N 41.063 8.996  -13.524 1.191  -0.007 -2.544 C9   106 9  
106 O11  O11  O  0 1 N N N 38.835 11.352 -14.751 4.536  -0.006 -1.545 O11  106 10 
106 N12  N12  N  0 1 N N N 39.221 10.095 -12.067 1.841  0.012  -0.172 N12  106 11 
106 BR4  BR4  BR 0 0 N N N 43.871 6.150  -12.094 -2.699 -0.001 -3.966 BR4  106 12 
106 N17  N17  N  0 1 N N N 38.005 10.338 -12.042 0.616  0.022  0.231  N17  106 13 
106 C19  C19  C  0 1 Y N N 37.209 10.325 -10.945 0.342  0.036  1.547  C19  106 14 
106 C20  C20  C  0 1 Y N N 36.177 11.375 -10.896 -0.993 0.048  1.994  C20  106 15 
106 C21  C21  C  0 1 Y N N 35.198 11.379 -9.802  -1.260 0.062  3.334  C21  106 16 
106 C22  C22  C  0 1 Y N N 35.272 10.356 -8.728  -0.221 0.065  4.253  C22  106 17 
106 C23  C23  C  0 1 Y N N 36.317 9.302  -8.760  1.098  0.059  3.825  C23  106 18 
106 C24  C24  C  0 1 Y N N 37.281 9.289  -9.857  1.388  0.040  2.490  C24  106 19 
106 S27  S27  S  0 1 N N N 33.849 10.229 -7.686  -0.580 0.083  5.978  S27  106 20 
106 O28  O28  O  0 1 N N N 32.772 9.800  -8.535  -1.891 0.617  6.094  O28  106 21 
106 O29  O29  O  0 1 N N N 33.746 11.517 -7.065  0.580  0.608  6.608  O29  106 22 
106 N30  N30  N  0 1 N N N 34.041 9.142  -6.469  -0.689 -1.491 6.478  N30  106 23 
106 H4   H4   H  0 1 N N N 41.492 8.013  -11.547 -0.809 0.009  -1.731 H4   106 24 
106 H6   H6   H  0 1 N N N 44.166 6.868  -15.012 -0.569 -0.031 -5.979 H6   106 25 
106 H7   H7   H  0 1 N N N 42.755 8.379  -16.559 1.881  -0.042 -5.922 H7   106 26 
106 H20  H20  H  0 1 N N N 36.137 12.154 -11.675 -1.804 0.045  1.280  H20  106 27 
106 H21  H21  H  0 1 N N N 34.408 12.149 -9.787  -2.283 0.070  3.679  H21  106 28 
106 H23  H23  H  0 1 N N N 36.376 8.532  -7.972  1.899  0.061  4.550  H23  106 29 
106 H24  H24  H  0 1 N N N 38.056 8.504  -9.863  2.416  0.031  2.159  H24  106 30 
106 H301 1H30 H  0 0 N N N 33.220 9.068  -5.867  -0.884 -1.692 7.407  H301 106 31 
106 H302 2H30 H  0 0 N N N 34.875 9.351  -5.921  -0.564 -2.212 5.841  H302 106 32 
# 
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 
106 N1  C2   SING N N 1  
106 N1  C8   DOUB N N 2  
106 C2  C3   SING N N 3  
106 C2  O11  DOUB N N 4  
106 C3  C9   DOUB N N 5  
106 C3  N12  SING N N 6  
106 C4  C5   DOUB Y N 7  
106 C4  C9   SING Y N 8  
106 C4  H4   SING N N 9  
106 C5  C6   SING Y N 10 
106 C5  BR4  SING N N 11 
106 C6  C7   DOUB Y N 12 
106 C6  H6   SING N N 13 
106 C7  C8   SING Y N 14 
106 C7  H7   SING N N 15 
106 C8  C9   SING Y N 16 
106 N12 N17  DOUB N E 17 
106 N17 C19  SING N N 18 
106 C19 C20  DOUB Y N 19 
106 C19 C24  SING Y N 20 
106 C20 C21  SING Y N 21 
106 C20 H20  SING N N 22 
106 C21 C22  DOUB Y N 23 
106 C21 H21  SING N N 24 
106 C22 C23  SING Y N 25 
106 C22 S27  SING N N 26 
106 C23 C24  DOUB Y N 27 
106 C23 H23  SING N N 28 
106 C24 H24  SING N N 29 
106 S27 O28  DOUB N N 30 
106 S27 O29  DOUB N N 31 
106 S27 N30  SING N N 32 
106 N30 H301 SING N N 33 
106 N30 H302 SING N N 34 
# 
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 
106 SMILES           ACDLabs              10.04 O=S(=O)(N)c3ccc(/N=N/C1=C2C=C(Br)C=CC2=NC1=O)cc3                                                                             
106 InChI            InChI                1.02b InChI=1/C14H9BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7H,(H2,16,21,22)/b19-18+/f/h16H2 
106 InChIKey         InChI                1.02b BWTHJLODYBOEIY-XUAJRXOWDF                                                                                                    
106 SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1ccc(cc1)N=NC2=C3C=C(Br)C=CC3=NC2=O                                                                             
106 SMILES           CACTVS               3.341 N[S](=O)(=O)c1ccc(cc1)N=NC2=C3C=C(Br)C=CC3=NC2=O                                                                             
106 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1/N=N/C2=C3C=C(C=CC3=NC2=O)Br)S(=O)(=O)N                                                                             
106 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1N=NC2=C3C=C(C=CC3=NC2=O)Br)S(=O)(=O)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 
106 "SYSTEMATIC NAME" ACDLabs              10.04 4-[(E)-(5-bromo-2-oxo-2H-indol-3-yl)diazenyl]benzenesulfonamide 
106 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(5-bromo-2-oxo-indol-3-yl)diazenylbenzenesulfonamide          
# 
