data_SBN
# 
_chem_comp.id                                    SBN 
_chem_comp.name                                  2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-07-19 
_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                        286.349 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SBN 
_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        1JLQ 
_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 
SBN C1   C1   C 0 1 Y N N -3.901 -33.584 22.533 -0.049 -1.361 -3.781 C1   SBN 1  
SBN C2   C2   C 0 1 Y N N -2.899 -34.304 21.825 0.969  -0.860 -2.981 C2   SBN 2  
SBN C3   C3   C 0 1 Y N N -2.040 -35.221 22.531 0.651  -0.066 -1.867 C3   SBN 3  
SBN C4   C4   C 0 1 Y N N -2.177 -35.435 23.975 -0.687 0.202  -1.572 C4   SBN 4  
SBN C5   C5   C 0 1 Y N N -3.210 -34.677 24.629 -1.684 -0.303 -2.378 C5   SBN 5  
SBN C6   C6   C 0 1 Y N N -4.055 -33.771 23.924 -1.367 -1.082 -3.479 C6   SBN 6  
SBN S    S    S 0 1 N N N -1.212 -36.552 24.893 -1.100 1.192  -0.174 S    SBN 7  
SBN O1   O1   O 0 1 N N N -1.820 -36.746 26.219 -2.515 1.131  -0.062 O1   SBN 8  
SBN O2   O2   O 0 1 N N N -0.997 -37.788 24.138 -0.336 2.384  -0.306 O2   SBN 9  
SBN C7   C7   C 0 1 Y N N 0.283  -35.750 25.155 -0.470 0.376  1.254  C7   SBN 10 
SBN C8   C8   C 0 1 Y N N 0.340  -34.614 26.045 -1.255 -0.541 1.927  C8   SBN 11 
SBN C9   C9   C 0 1 Y N N 1.555  -33.905 26.248 -0.763 -1.177 3.052  C9   SBN 12 
SBN C10  C10  C 0 1 Y N N 2.735  -34.331 25.561 0.516  -0.904 3.496  C10  SBN 13 
SBN C11  C11  C 0 1 Y N N 2.712  -35.466 24.679 1.302  0.009  2.820  C11  SBN 14 
SBN C12  C12  C 0 1 Y N N 1.472  -36.159 24.493 0.809  0.650  1.698  C12  SBN 15 
SBN N2   N2   N 0 1 N N N -0.234 -36.491 21.201 2.517  0.870  -0.373 N2   SBN 16 
SBN C13  C13  C 0 1 N N N -1.037 -35.925 21.791 1.691  0.455  -1.034 C13  SBN 17 
SBN N1   N1   N 0 1 N N N -2.778 -34.126 20.412 2.297  -1.140 -3.283 N1   SBN 18 
SBN C14  C14  C 0 1 N N N 1.571  -32.700 27.198 -1.620 -2.174 3.789  C14  SBN 19 
SBN C15  C15  C 0 1 N N N 3.978  -35.950 23.969 2.698  0.308  3.305  C15  SBN 20 
SBN H1   H1   H 0 1 N N N -4.561 -32.878 22.001 0.190  -1.969 -4.640 H1   SBN 21 
SBN H5   H5   H 0 1 N N N -3.360 -34.795 25.715 -2.718 -0.091 -2.150 H5   SBN 22 
SBN H6   H6   H 0 1 N N N -4.837 -33.208 24.461 -2.155 -1.474 -4.104 H6   SBN 23 
SBN H8   H8   H 0 1 N N N -0.564 -34.280 26.581 -2.255 -0.754 1.580  H8   SBN 24 
SBN H10  H10  H 0 1 N N N 3.676  -33.776 25.713 0.902  -1.404 4.372  H10  SBN 25 
SBN H12  H12  H 0 1 N N N 1.431  -37.032 23.820 1.423  1.364  1.170  H12  SBN 26 
SBN HN11 1HN1 H 0 0 N N N -2.059 -34.642 19.904 2.514  -1.685 -4.055 HN11 SBN 27 
SBN HN12 2HN1 H 0 0 N N N -2.665 -33.131 20.216 3.006  -0.789 -2.723 HN12 SBN 28 
SBN H141 1H14 H 0 0 N N N 2.524  -32.143 27.357 -2.194 -1.659 4.560  H141 SBN 29 
SBN H142 2H14 H 0 0 N N N 0.786  -31.978 26.872 -2.302 -2.655 3.088  H142 SBN 30 
SBN H143 3H14 H 0 0 N N N 1.175  -33.021 28.189 -0.983 -2.928 4.252  H143 SBN 31 
SBN H151 1H15 H 0 0 N N N 3.960  -36.830 23.284 3.401  -0.374 2.829  H151 SBN 32 
SBN H152 2H15 H 0 0 N N N 4.408  -35.087 23.408 2.959  1.335  3.050  H152 SBN 33 
SBN H153 3H15 H 0 0 N N N 4.758  -36.133 24.744 2.742  0.179  4.386  H153 SBN 34 
# 
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 
SBN C1  C2   DOUB Y N 1  
SBN C1  C6   SING Y N 2  
SBN C1  H1   SING N N 3  
SBN C2  C3   SING Y N 4  
SBN C2  N1   SING N N 5  
SBN C3  C4   DOUB Y N 6  
SBN C3  C13  SING N N 7  
SBN C4  C5   SING Y N 8  
SBN C4  S    SING N N 9  
SBN C5  C6   DOUB Y N 10 
SBN C5  H5   SING N N 11 
SBN C6  H6   SING N N 12 
SBN S   O1   DOUB N N 13 
SBN S   O2   DOUB N N 14 
SBN S   C7   SING N N 15 
SBN C7  C8   DOUB Y N 16 
SBN C7  C12  SING Y N 17 
SBN C8  C9   SING Y N 18 
SBN C8  H8   SING N N 19 
SBN C9  C10  DOUB Y N 20 
SBN C9  C14  SING N N 21 
SBN C10 C11  SING Y N 22 
SBN C10 H10  SING N N 23 
SBN C11 C12  DOUB Y N 24 
SBN C11 C15  SING N N 25 
SBN C12 H12  SING N N 26 
SBN N2  C13  TRIP N N 27 
SBN N1  HN11 SING N N 28 
SBN N1  HN12 SING N N 29 
SBN C14 H141 SING N N 30 
SBN C14 H142 SING N N 31 
SBN C14 H143 SING N N 32 
SBN C15 H151 SING N N 33 
SBN C15 H152 SING N N 34 
SBN C15 H153 SING N N 35 
# 
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 
SBN SMILES           ACDLabs              10.04 N#Cc1c(cccc1N)S(=O)(=O)c2cc(cc(c2)C)C                                                          
SBN InChI            InChI                1.02b InChI=1/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3 
SBN InChIKey         InChI                1.02b SWGDXLAZBZDUBR-UHFFFAOYAO                                                                      
SBN SMILES_CANONICAL CACTVS               3.341 Cc1cc(C)cc(c1)[S](=O)(=O)c2cccc(N)c2C#N                                                        
SBN SMILES           CACTVS               3.341 Cc1cc(C)cc(c1)[S](=O)(=O)c2cccc(N)c2C#N                                                        
SBN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1)S(=O)(=O)c2cccc(c2C#N)N)C                                                          
SBN SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1)S(=O)(=O)c2cccc(c2C#N)N)C                                                          
# 
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 
SBN "SYSTEMATIC NAME" ACDLabs              10.04 2-amino-6-[(3,5-dimethylphenyl)sulfonyl]benzonitrile 
SBN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-6-(3,5-dimethylphenyl)sulfonyl-benzonitrile  
# 
