data_SBR
# 
_chem_comp.id                                    SBR 
_chem_comp.name                                  (R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H21 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-04-13 
_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                        371.453 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SBR 
_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        1IF7 
_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 
SBR C01  C01  C 0 1 N N N -1.415 7.570  12.424 1.540  0.094  -3.766 C01  SBR 1  
SBR C02  C02  C 0 1 N N R -2.483 6.710  13.176 0.829  0.233  -2.419 C02  SBR 2  
SBR C03  C03  C 0 1 N N N -2.929 5.587  12.233 1.756  -0.247 -1.301 C03  SBR 3  
SBR N04  N04  N 0 1 N N N -3.104 4.297  13.076 1.075  -0.114 -0.010 N04  SBR 4  
SBR C05  C05  C 0 1 N N N -4.414 4.216  13.660 1.704  -0.480 1.123  C05  SBR 5  
SBR O06  O06  O 0 1 N N N -5.210 5.128  13.456 2.836  -0.920 1.076  O06  SBR 6  
SBR C07  C07  C 0 1 Y N N -4.737 3.111  14.416 1.017  -0.346 2.425  C07  SBR 7  
SBR C08  C08  C 0 1 Y N N -3.807 2.042  14.642 1.665  -0.724 3.602  C08  SBR 8  
SBR C09  C09  C 0 1 Y N N -4.177 0.899  15.420 1.018  -0.595 4.814  C09  SBR 9  
SBR C10  C10  C 0 1 Y N N -5.502 0.815  15.991 -0.270 -0.094 4.864  C10  SBR 10 
SBR C11  C11  C 0 1 Y N N -6.396 1.894  15.753 -0.918 0.281  3.701  C11  SBR 11 
SBR C12  C12  C 0 1 Y N N -6.018 3.015  14.983 -0.280 0.164  2.484  C12  SBR 12 
SBR S13  S13  S 0 1 N N N -6.008 -0.371 16.845 -1.089 0.064  6.416  S13  SBR 13 
SBR O14  O14  O 0 1 N N N -5.451 -0.309 18.182 -2.479 0.074  6.120  O14  SBR 14 
SBR O15  O15  O 0 1 N N N -7.422 -0.295 16.943 -0.441 -0.848 7.290  O15  SBR 15 
SBR NP6  NP6  N 0 1 N N N -5.663 -1.683 16.203 -0.744 1.573  7.006  NP6  SBR 16 
SBR N17  N17  N 0 1 Y N N -0.968 8.683  13.244 0.653  0.555  -4.837 N17  SBR 17 
SBR C18  C18  C 0 1 Y N N -0.034 8.585  14.216 0.585  1.839  -5.303 C18  SBR 18 
SBR C19  C19  C 0 1 Y N N 0.142  9.925  14.809 -0.327 1.922  -6.284 C19  SBR 19 
SBR C20  C20  C 0 1 Y N N -1.374 9.915  13.176 -0.232 -0.241 -5.527 C20  SBR 20 
SBR C21  C21  C 0 1 Y N N -2.334 10.528 12.330 -0.565 -1.589 -5.455 C21  SBR 21 
SBR C22  C22  C 0 1 Y N N -2.603 11.909 12.450 -1.523 -2.104 -6.301 C22  SBR 22 
SBR C23  C23  C 0 1 Y N N -1.916 12.680 13.420 -2.165 -1.289 -7.223 C23  SBR 23 
SBR C24  C24  C 0 1 Y N N -0.957 12.070 14.268 -1.856 0.038  -7.308 C24  SBR 24 
SBR C25  C25  C 0 1 Y N N -0.686 10.687 14.147 -0.889 0.581  -6.461 C25  SBR 25 
SBR C26  C26  C 0 1 N N N -1.874 6.119  14.470 0.465  1.700  -2.183 C26  SBR 26 
SBR HC11 1HC1 H 0 0 N N N -0.558 6.947  12.074 2.448  0.698  -3.762 HC11 SBR 27 
SBR HC12 2HC1 H 0 0 N N N -1.790 7.915  11.432 1.800  -0.950 -3.934 HC12 SBR 28 
SBR HC2  HC2  H 0 1 N N N -3.357 7.338  13.465 -0.078 -0.370 -2.423 HC2  SBR 29 
SBR HC31 1HC3 H 0 0 N N N -3.842 5.849  11.650 2.016  -1.293 -1.469 HC31 SBR 30 
SBR HC32 2HC3 H 0 0 N N N -2.237 5.448  11.369 2.664  0.355  -1.296 HC32 SBR 31 
SBR HN4  HN4  H 0 1 N N N -2.414 3.562  13.233 0.172  0.236  0.026  HN4  SBR 32 
SBR HC8  HC8  H 0 1 N N N -2.793 2.099  14.211 2.670  -1.116 3.565  HC8  SBR 33 
SBR HC9  HC9  H 0 1 N N N -3.446 0.088  15.578 1.518  -0.887 5.726  HC9  SBR 34 
SBR H11  H11  H 0 1 N N N -7.413 1.860  16.178 -1.924 0.672  3.747  H11  SBR 35 
SBR H12  H12  H 0 1 N N N -6.739 3.833  14.820 -0.787 0.458  1.577  H12  SBR 36 
SBR HN61 1HN6 H 0 0 N N N -5.996 -2.465 16.766 -1.107 1.855  7.860  HN61 SBR 37 
SBR HN62 2HN6 H 0 0 N N N -4.663 -1.756 16.011 -0.179 2.175  6.497  HN62 SBR 38 
SBR H18  H18  H 0 1 N N N 0.466  7.634  14.466 1.177  2.665  -4.936 H18  SBR 39 
SBR H19  H19  H 0 1 N N N 0.790  10.298 15.619 -0.596 2.810  -6.838 H19  SBR 40 
SBR H21  H21  H 0 1 N N N -2.872 9.929  11.576 -0.072 -2.231 -4.740 H21  SBR 41 
SBR H22  H22  H 0 1 N N N -3.347 12.383 11.788 -1.778 -3.152 -6.245 H22  SBR 42 
SBR H23  H23  H 0 1 N N N -2.128 13.758 13.515 -2.913 -1.709 -7.879 H23  SBR 43 
SBR H24  H24  H 0 1 N N N -0.421 12.671 15.021 -2.360 0.666  -8.028 H24  SBR 44 
SBR H261 1H26 H 0 0 N N N -2.635 5.505  15.006 1.372  2.304  -2.179 H261 SBR 45 
SBR H262 2H26 H 0 0 N N N -0.941 5.542  14.266 -0.195 2.043  -2.980 H262 SBR 46 
SBR H263 3H26 H 0 0 N N N -1.438 6.909  15.124 -0.041 1.799  -1.223 H263 SBR 47 
# 
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 
SBR C01 C02  SING N N 1  
SBR C01 N17  SING N N 2  
SBR C01 HC11 SING N N 3  
SBR C01 HC12 SING N N 4  
SBR C02 C03  SING N N 5  
SBR C02 C26  SING N N 6  
SBR C02 HC2  SING N N 7  
SBR C03 N04  SING N N 8  
SBR C03 HC31 SING N N 9  
SBR C03 HC32 SING N N 10 
SBR N04 C05  SING N N 11 
SBR N04 HN4  SING N N 12 
SBR C05 O06  DOUB N N 13 
SBR C05 C07  SING N N 14 
SBR C07 C08  DOUB Y N 15 
SBR C07 C12  SING Y N 16 
SBR C08 C09  SING Y N 17 
SBR C08 HC8  SING N N 18 
SBR C09 C10  DOUB Y N 19 
SBR C09 HC9  SING N N 20 
SBR C10 C11  SING Y N 21 
SBR C10 S13  SING N N 22 
SBR C11 C12  DOUB Y N 23 
SBR C11 H11  SING N N 24 
SBR C12 H12  SING N N 25 
SBR S13 O14  DOUB N N 26 
SBR S13 O15  DOUB N N 27 
SBR S13 NP6  SING N N 28 
SBR NP6 HN61 SING N N 29 
SBR NP6 HN62 SING N N 30 
SBR N17 C18  SING Y N 31 
SBR N17 C20  SING Y N 32 
SBR C18 C19  DOUB Y N 33 
SBR C18 H18  SING N N 34 
SBR C19 C25  SING Y N 35 
SBR C19 H19  SING N N 36 
SBR C20 C21  DOUB Y N 37 
SBR C20 C25  SING Y N 38 
SBR C21 C22  SING Y N 39 
SBR C21 H21  SING N N 40 
SBR C22 C23  DOUB Y N 41 
SBR C22 H22  SING N N 42 
SBR C23 C24  SING Y N 43 
SBR C23 H23  SING N N 44 
SBR C24 C25  DOUB Y N 45 
SBR C24 H24  SING N N 46 
SBR C26 H261 SING N N 47 
SBR C26 H262 SING N N 48 
SBR C26 H263 SING N N 49 
# 
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 
SBR SMILES           ACDLabs              10.04 O=S(=O)(N)c1ccc(cc1)C(=O)NCC(C)Cn3c2ccccc2cc3                                                                                                                          
SBR InChI            InChI                1.02b InChI=1/C19H21N3O3S/c1-14(13-22-11-10-15-4-2-3-5-18(15)22)12-21-19(23)16-6-8-17(9-7-16)26(20,24)25/h2-11,14H,12-13H2,1H3,(H,21,23)(H2,20,24,25)/t14-/m1/s1/f/h21H,20H2 
SBR InChIKey         InChI                1.02b ZFWHOUCRVSOZJE-NPHUOOCVDP                                                                                                                                              
SBR SMILES_CANONICAL CACTVS               3.341 C[C@H](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)Cn2ccc3ccccc23                                                                                                                    
SBR SMILES           CACTVS               3.341 C[CH](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)Cn2ccc3ccccc23                                                                                                                     
SBR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](CNC(=O)c1ccc(cc1)S(=O)(=O)N)Cn2ccc3c2cccc3                                                                                                                      
SBR SMILES           "OpenEye OEToolkits" 1.5.0 CC(CNC(=O)c1ccc(cc1)S(=O)(=O)N)Cn2ccc3c2cccc3                                                                                                                          
# 
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 
SBR "SYSTEMATIC NAME" ACDLabs              10.04 N-[(2R)-3-(1H-indol-1-yl)-2-methylpropyl]-4-sulfamoylbenzamide 
SBR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2R)-3-indol-1-yl-2-methyl-propyl]-4-sulfamoyl-benzamide    
# 
