data_JCB
# 
_chem_comp.id                                    JCB 
_chem_comp.name                                  N-(P-TOLUENESULFONYL)-INDOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H13 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-07-17 
_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                        271.334 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JCB 
_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        1OK5 
_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 
JCB C1  C1  C 0 1 Y N N 3.656  1.010  0.671  -1.342 -0.881 -1.376 C1  JCB 1  
JCB C3  C3  C 0 1 Y N N 5.022  1.186  0.549  -2.500 -0.870 -2.122 C3  JCB 2  
JCB C5  C5  C 0 1 Y N N 5.629  1.314  -0.689 -2.613 -0.057 -3.241 C5  JCB 3  
JCB C7  C7  C 0 1 Y N N 4.905  1.274  -1.838 -1.576 0.745  -3.624 C7  JCB 4  
JCB C9  C9  C 0 1 Y N N 3.522  1.102  -1.755 -0.393 0.749  -2.883 C9  JCB 5  
JCB C10 C10 C 0 1 Y N N 2.921  0.980  -0.498 -0.271 -0.076 -1.750 C10 JCB 6  
JCB N11 N11 N 0 1 Y N N 1.544  0.799  -0.705 0.983  0.136  -1.226 N11 JCB 7  
JCB C13 C13 C 0 1 Y N N 1.316  0.875  -2.101 1.656  1.053  -1.986 C13 JCB 8  
JCB C15 C15 C 0 1 Y N N 2.483  1.024  -2.733 0.880  1.462  -3.003 C15 JCB 9  
JCB O21 O21 O 0 1 N N N 0.864  0.586  1.641  1.410  -2.004 -0.096 O21 JCB 10 
JCB O24 O24 O 0 1 N N N -0.828 0.467  -0.158 2.832  0.025  0.389  O24 JCB 11 
JCB C25 C25 C 0 1 N N N 1.372  -5.794 0.205  -2.009 0.802  4.751  C25 JCB 12 
JCB C28 C28 C 0 1 Y N N 1.066  -4.300 0.212  -1.110 0.449  3.595  C28 JCB 13 
JCB S6  S6  S 0 1 N N N 0.455  0.145  0.351  1.590  -0.611 0.120  S6  JCB 14 
JCB C29 C29 C 0 1 Y N N 2.151  -3.468 0.308  -1.372 -0.673 2.833  C29 JCB 15 
JCB C31 C31 C 0 1 Y N N 1.979  -2.102 0.330  -0.547 -0.997 1.772  C31 JCB 16 
JCB C33 C33 C 0 1 Y N N 0.693  -1.591 0.251  0.538  -0.197 1.472  C33 JCB 17 
JCB C35 C35 C 0 1 Y N N -0.405 -2.419 0.143  0.800  0.926  2.233  C35 JCB 18 
JCB C37 C37 C 0 1 Y N N -0.195 -3.786 0.115  -0.026 1.252  3.291  C37 JCB 19 
JCB HB  HB  H 0 1 N N N 3.234  0.909  1.486  -1.263 -1.517 -0.506 HB  JCB 20 
JCB HC  HC  H 0 1 N N N 5.547  1.232  1.328  -3.329 -1.498 -1.832 HC  JCB 21 
JCB H5  H5  H 0 1 N N N 6.721  1.452  -0.762 -3.529 -0.060 -3.815 H5  JCB 22 
JCB H4  H4  H 0 1 N N N 5.423  1.378  -2.806 -1.671 1.374  -4.496 H4  JCB 23 
JCB HA  HA  H 0 1 N N N 0.458  0.787  -2.418 2.662  1.397  -1.797 HA  JCB 24 
JCB H1  H1  H 0 1 N N N 2.570  1.072  -3.831 1.145  2.181  -3.764 H1  JCB 25 
JCB H2  H2  H 0 1 N N N 1.977  -6.061 1.103  -1.638 0.325  5.658  H2  JCB 26 
JCB H10 H10 H 0 1 N N N 0.489  -6.471 0.127  -2.017 1.884  4.888  H10 JCB 27 
JCB H11 H11 H 0 1 N N N 2.102  -6.028 -0.605 -3.021 0.454  4.545  H11 JCB 28 
JCB H29 H29 H 0 1 N N N 3.051  -3.830 0.411  -2.221 -1.298 3.068  H29 JCB 29 
JCB H13 H13 H 0 1 N N N 2.852  -1.432 0.409  -0.752 -1.876 1.178  H13 JCB 30 
JCB H3  H3  H 0 1 N N N -1.423 -1.999 0.081  1.650  1.550  1.999  H3  JCB 31 
JCB H37 H37 H 0 1 N N N -0.940 -4.295 0.087  0.178  2.130  3.886  H37 JCB 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 
JCB C1  C3  DOUB Y N 1  
JCB C1  C10 SING Y N 2  
JCB C1  HB  SING N N 3  
JCB C3  C5  SING Y N 4  
JCB C3  HC  SING N N 5  
JCB C5  C7  DOUB Y N 6  
JCB C5  H5  SING N N 7  
JCB C7  C9  SING Y N 8  
JCB C7  H4  SING N N 9  
JCB C9  C10 DOUB Y N 10 
JCB C9  C15 SING Y N 11 
JCB C10 N11 SING Y N 12 
JCB N11 C13 SING Y N 13 
JCB N11 S6  SING N N 14 
JCB C13 C15 DOUB Y N 15 
JCB C13 HA  SING N N 16 
JCB C15 H1  SING N N 17 
JCB O21 S6  DOUB N N 18 
JCB O24 S6  DOUB N N 19 
JCB C25 C28 SING N N 20 
JCB C25 H2  SING N N 21 
JCB C25 H10 SING N N 22 
JCB C25 H11 SING N N 23 
JCB C28 C29 DOUB Y N 24 
JCB C28 C37 SING Y N 25 
JCB S6  C33 SING N N 26 
JCB C29 C31 SING Y N 27 
JCB C29 H29 SING N N 28 
JCB C31 C33 DOUB Y N 29 
JCB C31 H13 SING N N 30 
JCB C33 C35 SING Y N 31 
JCB C35 C37 DOUB Y N 32 
JCB C35 H3  SING N N 33 
JCB C37 H37 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 
JCB SMILES           ACDLabs              10.04 O=S(=O)(c1ccc(cc1)C)n3c2ccccc2cc3                                                       
JCB InChI            InChI                1.02b InChI=1/C15H13NO2S/c1-12-6-8-14(9-7-12)19(17,18)16-11-10-13-4-2-3-5-15(13)16/h2-11H,1H3 
JCB InChIKey         InChI                1.02b JNRRPYFLDADLJW-UHFFFAOYAA                                                               
JCB SMILES_CANONICAL CACTVS               3.341 Cc1ccc(cc1)[S](=O)(=O)n2ccc3ccccc23                                                     
JCB SMILES           CACTVS               3.341 Cc1ccc(cc1)[S](=O)(=O)n2ccc3ccccc23                                                     
JCB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)S(=O)(=O)n2ccc3c2cccc3                                                       
JCB SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)S(=O)(=O)n2ccc3c2cccc3                                                       
# 
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 
JCB "SYSTEMATIC NAME" ACDLabs              10.04 1-[(4-methylphenyl)sulfonyl]-1H-indole 
JCB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(4-methylphenyl)sulfonylindole       
# 
