data_TUO
# 
_chem_comp.id                                    TUO 
_chem_comp.name                                  2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 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                     2007-11-05 
_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                        330.362 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TUO 
_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        3B4F 
_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 
TUO CAE  C1  C 0 1 Y N N -2.414 1.658  11.249 -2.323 -1.852 1.097  CAE  TUO 1  
TUO CAA  C2  C 0 1 Y N N -1.994 0.434  10.700 -2.754 -3.162 1.097  CAA  TUO 2  
TUO CAB  C3  C 0 1 Y N N -2.816 -0.695 10.767 -2.467 -3.989 0.025  CAB  TUO 3  
TUO CAC  C4  C 0 1 Y N N -4.075 -0.611 11.364 -1.746 -3.507 -1.053 CAC  TUO 4  
TUO CAG  C5  C 0 1 Y N N -4.493 0.605  11.895 -1.309 -2.199 -1.066 CAG  TUO 5  
TUO CAF  C6  C 0 1 Y N N -3.684 1.758  11.833 -1.596 -1.360 0.012  CAF  TUO 6  
TUO CAN  C7  C 0 1 Y N N -4.157 2.951  12.410 -1.135 0.046  0.002  CAN  TUO 7  
TUO CAM  C8  C 0 1 Y N N -4.746 2.969  13.663 0.255  0.516  0.027  CAM  TUO 8  
TUO CAL  C9  C 0 1 Y N N -5.020 1.958  14.596 1.491  -0.135 0.064  CAL  TUO 9  
TUO CAK  C10 C 0 1 Y N N -5.628 2.305  15.798 2.643  0.598  0.080  CAK  TUO 10 
TUO SAJ  S1  S 0 1 N N N -6.102 1.252  17.116 4.201  -0.224 0.127  SAJ  TUO 11 
TUO OAS  O1  O 0 1 N N N -5.209 0.874  18.218 5.127  0.702  0.679  OAS  TUO 12 
TUO OAD  O2  O 0 1 N N N -7.551 1.013  17.029 3.961  -1.509 0.685  OAD  TUO 13 
TUO NAI  N1  N 0 1 N N N -5.652 -0.138 16.407 4.671  -0.475 -1.441 NAI  TUO 14 
TUO CAT  C11 C 0 1 Y N N -5.979 3.635  16.030 2.597  1.986  0.059  CAT  TUO 15 
TUO CAU  C12 C 0 1 Y N N -5.702 4.635  15.104 1.390  2.648  0.022  CAU  TUO 16 
TUO CAV  C13 C 0 1 Y N N -5.082 4.300  13.915 0.201  1.921  0.006  CAV  TUO 17 
TUO NAW  N2  N 0 1 Y N N -4.713 5.060  12.880 -1.122 2.295  -0.030 NAW  TUO 18 
TUO CAO  C14 C 0 1 Y N N -4.161 4.281  11.952 -1.930 1.177  -0.038 CAO  TUO 19 
TUO CAP  C15 C 0 1 N N N -3.634 4.913  10.645 -3.397 1.186  -0.079 CAP  TUO 20 
TUO OAH  O3  O 0 1 N N N -3.176 6.057  10.668 -4.012 0.137  -0.079 OAH  TUO 21 
TUO NAQ  N3  N 0 1 N N N -3.704 4.210  9.533  -4.062 2.358  -0.116 NAQ  TUO 22 
TUO NAR  N4  N 0 1 N N N -4.207 2.965  9.479  -5.427 2.367  -0.155 NAR  TUO 23 
TUO HAE  H1  H 0 1 N N N -1.761 2.518  11.221 -2.552 -1.207 1.932  HAE  TUO 24 
TUO HAA  H2  H 0 1 N N N -1.028 0.365  10.222 -3.317 -3.544 1.936  HAA  TUO 25 
TUO HAB  H3  H 0 1 N N N -2.476 -1.634 10.356 -2.806 -5.014 0.031  HAB  TUO 26 
TUO HAC  H4  H 0 1 N N N -4.716 -1.479 11.413 -1.524 -4.157 -1.887 HAC  TUO 27 
TUO HAG  H5  H 0 1 N N N -5.462 0.667  12.367 -0.747 -1.824 -1.909 HAG  TUO 28 
TUO HAL  H6  H 0 1 N N N -4.764 0.930  14.385 1.535  -1.214 0.081  HAL  TUO 29 
TUO HNAI H7  H 0 0 N N N -5.560 0.005  15.422 4.104  -0.178 -2.170 HNAI TUO 30 
TUO HNAA H8  H 0 0 N N N -4.775 -0.436 16.784 5.512  -0.919 -1.630 HNAA TUO 31 
TUO HAT  H9  H 0 1 N N N -6.478 3.895  16.952 3.516  2.552  0.072  HAT  TUO 32 
TUO HAU  H10 H 0 1 N N N -5.968 5.661  15.311 1.365  3.727  0.006  HAU  TUO 33 
TUO HNAR H11 H 0 0 N N N -4.332 2.697  8.524  -5.814 1.856  0.625  HNAR TUO 34 
TUO HNAW H12 H 0 0 N N N -4.832 6.051  12.813 -1.440 3.211  -0.050 HNAW TUO 35 
TUO H13  H13 H 0 1 N N N -3.366 4.623  8.687  -3.571 3.195  -0.116 H13  TUO 36 
TUO H14  H14 H 0 1 N N N -3.575 2.331  9.923  -5.782 3.311  -0.180 H14  TUO 37 
# 
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 
TUO CAE CAF  SING Y N 1  
TUO CAE HAE  SING N N 2  
TUO CAA CAE  DOUB Y N 3  
TUO CAA CAB  SING Y N 4  
TUO CAA HAA  SING N N 5  
TUO CAB CAC  DOUB Y N 6  
TUO CAB HAB  SING N N 7  
TUO CAC CAG  SING Y N 8  
TUO CAC HAC  SING N N 9  
TUO CAG HAG  SING N N 10 
TUO CAF CAG  DOUB Y N 11 
TUO CAF CAN  SING N N 12 
TUO CAN CAM  SING Y N 13 
TUO CAM CAV  DOUB Y N 14 
TUO CAM CAL  SING Y N 15 
TUO CAL CAK  DOUB Y N 16 
TUO CAL HAL  SING N N 17 
TUO CAK CAT  SING Y N 18 
TUO CAK SAJ  SING N N 19 
TUO SAJ OAS  DOUB N N 20 
TUO OAD SAJ  DOUB N N 21 
TUO NAI SAJ  SING N N 22 
TUO NAI HNAI SING N N 23 
TUO NAI HNAA SING N N 24 
TUO CAT HAT  SING N N 25 
TUO CAU CAT  DOUB Y N 26 
TUO CAU HAU  SING N N 27 
TUO CAV CAU  SING Y N 28 
TUO NAW CAV  SING Y N 29 
TUO NAW HNAW SING N N 30 
TUO CAO CAN  DOUB Y N 31 
TUO CAO NAW  SING Y N 32 
TUO CAP CAO  SING N N 33 
TUO CAP OAH  DOUB N N 34 
TUO NAQ CAP  SING N N 35 
TUO NAR NAQ  SING N N 36 
TUO NAR HNAR SING N N 37 
TUO NAQ H13  SING N N 38 
TUO NAR H14  SING N N 39 
# 
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 
TUO SMILES           ACDLabs              10.04 O=S(=O)(c1cc2c(cc1)nc(c2c3ccccc3)C(=O)NN)N                                                                                                
TUO InChI            InChI                1.02b InChI=1/C15H14N4O3S/c16-19-15(20)14-13(9-4-2-1-3-5-9)11-8-10(23(17,21)22)6-7-12(11)18-14/h1-8,18H,16H2,(H,19,20)(H2,17,21,22)/f/h19H,17H2 
TUO InChIKey         InChI                1.02b PPDLAUCFAOODER-HWHDIUAICV                                                                                                                 
TUO SMILES_CANONICAL CACTVS               3.341 NNC(=O)c1[nH]c2ccc(cc2c1c3ccccc3)[S](N)(=O)=O                                                                                             
TUO SMILES           CACTVS               3.341 NNC(=O)c1[nH]c2ccc(cc2c1c3ccccc3)[S](N)(=O)=O                                                                                             
TUO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2c3cc(ccc3[nH]c2C(=O)NN)S(=O)(=O)N                                                                                             
TUO SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2c3cc(ccc3[nH]c2C(=O)NN)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 
TUO "SYSTEMATIC NAME" ACDLabs              10.04 2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide 
TUO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(aminocarbamoyl)-3-phenyl-1H-indole-5-sulfonamide    
# 
