data_MAJ
# 
_chem_comp.id                                    MAJ 
_chem_comp.name                                  indane-5-sulfonamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 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                     2007-09-04 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        197.254 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MAJ 
_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        2QOA 
_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 
MAJ C1   C1   C 0 1 Y N N 12.395 -2.405 12.659 -0.324 0.843  0.008  C1   MAJ 1  
MAJ C2   C2   C 0 1 Y N N 11.665 -1.222 12.772 0.588  -0.194 -0.042 C2   MAJ 2  
MAJ C3   C3   C 0 1 Y N N 11.724 -0.213 11.763 0.144  -1.503 -0.035 C3   MAJ 3  
MAJ C4   C4   C 0 1 Y N N 12.547 -0.424 10.629 -1.209 -1.772 0.024  C4   MAJ 4  
MAJ C5   C5   C 0 1 Y N N 13.219 -2.608 11.517 -1.681 0.576  0.073  C5   MAJ 5  
MAJ C6   C6   C 0 1 Y N N 13.271 -1.602 10.520 -2.124 -0.734 0.074  C6   MAJ 6  
MAJ C7   C7   C 0 1 N N N 14.190 -2.072 9.463  -3.636 -0.761 0.141  C7   MAJ 7  
MAJ C8   C8   C 0 1 N N N 14.464 -3.471 9.721  -4.085 0.658  -0.266 C8   MAJ 8  
MAJ C9   C9   C 0 1 N N N 14.085 -3.738 11.135 -2.864 1.517  0.136  C9   MAJ 9  
MAJ S1   S1   S 0 1 N N N 10.635 -0.975 14.213 2.314  0.153  -0.117 S1   MAJ 10 
MAJ O1   O1   O 0 1 N N N 9.957  -2.212 14.433 2.927  -0.989 -0.701 O1   MAJ 11 
MAJ O2   O2   O 0 1 N N N 9.874  0.213  13.987 2.438  1.462  -0.656 O2   MAJ 12 
MAJ N1   N1   N 0 1 N N N 11.563 -0.711 15.452 2.866  0.234  1.442  N1   MAJ 13 
MAJ H1   H1   H 0 1 N N N 12.335 -3.159 13.430 0.024  1.866  0.002  H1   MAJ 14 
MAJ H3   H3   H 0 1 N N N 11.150 0.697  11.863 0.856  -2.314 -0.075 H3   MAJ 15 
MAJ H4   H4   H 0 1 N N N 12.610 0.327  9.855  -1.555 -2.795 0.030  H4   MAJ 16 
MAJ H71  1H7  H 0 1 N N N 15.124 -1.491 9.486  -4.029 -1.498 -0.560 H71  MAJ 17 
MAJ H72  2H7  H 0 1 N N N 13.738 -1.942 8.469  -3.970 -0.987 1.154  H72  MAJ 18 
MAJ H81  1H8  H 0 1 N N N 13.875 -4.106 9.042  -4.267 0.714  -1.340 H81  MAJ 19 
MAJ H82  2H8  H 0 1 N N N 15.527 -3.698 9.552  -4.969 0.961  0.294  H82  MAJ 20 
MAJ H91  1H9  H 0 1 N N N 13.548 -4.694 11.226 -2.991 1.904  1.147  H91  MAJ 21 
MAJ H92  2H9  H 0 1 N N N 14.966 -3.821 11.789 -2.730 2.337  -0.570 H92  MAJ 22 
MAJ HN11 1HN1 H 0 0 N N N 12.515 -0.655 15.150 2.252  0.099  2.181  HN11 MAJ 23 
MAJ HN12 2HN1 H 0 0 N N N 11.300 0.150  15.888 3.802  0.418  1.616  HN12 MAJ 24 
# 
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 
MAJ C7 C8   SING Y N 1  
MAJ C7 C6   SING N N 2  
MAJ C8 C9   SING N N 3  
MAJ C6 C4   DOUB Y N 4  
MAJ C6 C5   SING N N 5  
MAJ C4 C3   SING Y N 6  
MAJ C9 C5   SING N N 7  
MAJ C5 C1   DOUB Y N 8  
MAJ C3 C2   DOUB Y N 9  
MAJ C1 C2   SING Y N 10 
MAJ C2 S1   SING N N 11 
MAJ O2 S1   DOUB N N 12 
MAJ S1 O1   DOUB N N 13 
MAJ S1 N1   SING N N 14 
MAJ C1 H1   SING N N 15 
MAJ C3 H3   SING N N 16 
MAJ C4 H4   SING N N 17 
MAJ C7 H71  SING N N 18 
MAJ C7 H72  SING N N 19 
MAJ C8 H81  SING N N 20 
MAJ C8 H82  SING N N 21 
MAJ C9 H91  SING N N 22 
MAJ C9 H92  SING N N 23 
MAJ N1 HN11 SING N N 24 
MAJ N1 HN12 SING N N 25 
# 
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 
MAJ SMILES           ACDLabs              10.04 O=S(=O)(c1ccc2c(c1)CCC2)N                                                              
MAJ InChI            InChI                1.02b InChI=1/C9H11NO2S/c10-13(11,12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H2,10,11,12)/f/h10H2 
MAJ InChIKey         InChI                1.02b XVQJTFMKKZBBSX-GIMVELNWCB                                                              
MAJ SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1ccc2CCCc2c1                                                              
MAJ SMILES           CACTVS               3.341 N[S](=O)(=O)c1ccc2CCCc2c1                                                              
MAJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1S(=O)(=O)N)CCC2                                                              
MAJ SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1S(=O)(=O)N)CCC2                                                              
# 
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 
MAJ "SYSTEMATIC NAME" ACDLabs              10.04 2,3-dihydro-1H-indene-5-sulfonamide 
MAJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,3-dihydro-1H-indene-5-sulfonamide 
# 
