data_SKF
# 
_chem_comp.id                                    SKF 
_chem_comp.name                                  "1,2,3,4-TETRAHYDRO-ISOQUINOLINE-7-SULFONIC ACID AMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 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                     2001-01-08 
_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                        212.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SKF 
_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        1HNN 
_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 
SKF C4   C4   C 0 1 Y N N 11.074 20.209 20.939 -1.856 -0.075 -0.863 C4   SKF 1  
SKF C5   C5   C 0 1 Y N N 11.203 20.895 22.140 -1.547 -0.028 0.481  C5   SKF 2  
SKF C6   C6   C 0 1 Y N N 12.347 21.636 22.385 -0.226 0.054  0.881  C6   SKF 3  
SKF C7   C7   C 0 1 Y N N 13.356 21.694 21.442 0.778  0.095  -0.063 C7   SKF 4  
SKF S    S    S 0 1 N N N 12.513 22.500 23.905 0.172  0.114  2.596  S    SKF 5  
SKF C8   C8   C 0 1 Y N N 13.233 21.010 20.243 0.470  0.042  -1.414 C8   SKF 6  
SKF C9   C9   C 0 1 Y N N 12.084 20.263 19.988 -0.847 -0.040 -1.811 C9   SKF 7  
SKF O1   O1   O 0 1 N N N 11.695 21.900 24.932 -0.996 0.590  3.249  O1   SKF 8  
SKF O2   O2   O 0 1 N N N 12.168 23.893 23.784 1.458  0.715  2.672  O2   SKF 9  
SKF N    N    N 0 1 N N N 14.026 22.394 24.325 0.373  -1.445 3.113  N    SKF 10 
SKF C1   C1   C 0 1 N N N 14.296 21.160 19.174 1.593  0.084  -2.416 C1   SKF 11 
SKF C2   C2   C 0 1 N N N 12.758 19.972 17.618 -0.015 0.336  -4.117 C2   SKF 12 
SKF C3   C3   C 0 1 N N N 12.054 19.332 18.802 -1.215 -0.095 -3.273 C3   SKF 13 
SKF N1   N1   N 0 1 N N N 14.161 20.204 18.048 1.156  -0.451 -3.707 N1   SKF 14 
SKF HC4  HC4  H 0 1 N N N 10.164 19.618 20.739 -2.888 -0.140 -1.176 HC4  SKF 15 
SKF HC5  HC5  H 0 1 N N N 10.400 20.851 22.895 -2.336 -0.057 1.219  HC5  SKF 16 
SKF HC7  HC7  H 0 1 N N N 14.262 22.288 21.647 1.809  0.164  0.250  HC7  SKF 17 
SKF H1N  H1N  H 0 1 N N N 14.122 22.895 25.207 0.600  -1.624 4.039  H1N  SKF 18 
SKF H2N  H2N  H 0 1 N N N 14.667 22.722 23.603 0.260  -2.181 2.491  H2N  SKF 19 
SKF HC11 1HC1 H 0 0 N N N 14.324 22.208 18.795 2.428  -0.509 -2.045 HC11 SKF 20 
SKF HC12 2HC1 H 0 0 N N N 15.314 21.093 19.623 1.918  1.116  -2.548 HC12 SKF 21 
SKF HC21 1HC2 H 0 0 N N N 12.674 19.378 16.677 -0.225 0.157  -5.171 HC21 SKF 22 
SKF HC22 2HC2 H 0 0 N N N 12.250 20.891 17.243 0.182  1.396  -3.956 HC22 SKF 23 
SKF HC31 1HC3 H 0 0 N N N 12.477 18.330 19.047 -1.499 -1.113 -3.538 HC31 SKF 24 
SKF HC32 2HC3 H 0 0 N N N 11.016 19.013 18.547 -2.053 0.576  -3.462 HC32 SKF 25 
SKF HN1  HN1  H 0 1 N N N 14.617 19.320 18.271 1.889  -0.245 -4.370 HN1  SKF 26 
# 
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 
SKF C4 C5   DOUB Y N 1  
SKF C4 C9   SING Y N 2  
SKF C4 HC4  SING N N 3  
SKF C5 C6   SING Y N 4  
SKF C5 HC5  SING N N 5  
SKF C6 C7   DOUB Y N 6  
SKF C6 S    SING N N 7  
SKF C7 C8   SING Y N 8  
SKF C7 HC7  SING N N 9  
SKF S  O1   DOUB N N 10 
SKF S  O2   DOUB N N 11 
SKF S  N    SING N N 12 
SKF C8 C9   DOUB Y N 13 
SKF C8 C1   SING N N 14 
SKF C9 C3   SING N N 15 
SKF N  H1N  SING N N 16 
SKF N  H2N  SING N N 17 
SKF C1 N1   SING N N 18 
SKF C1 HC11 SING N N 19 
SKF C1 HC12 SING N N 20 
SKF C2 C3   SING N N 21 
SKF C2 N1   SING N N 22 
SKF C2 HC21 SING N N 23 
SKF C2 HC22 SING N N 24 
SKF C3 HC31 SING N N 25 
SKF C3 HC32 SING N N 26 
SKF N1 HN1  SING N N 27 
# 
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 
SKF SMILES           ACDLabs              10.04 O=S(=O)(c1ccc2c(c1)CNCC2)N                                                                        
SKF InChI            InChI                1.02b InChI=1/C9H12N2O2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2,(H2,10,12,13)/f/h10H2 
SKF InChIKey         InChI                1.02b UGLLZXSYRBMNOS-GIMVELNWCJ                                                                         
SKF SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1ccc2CCNCc2c1                                                                        
SKF SMILES           CACTVS               3.341 N[S](=O)(=O)c1ccc2CCNCc2c1                                                                        
SKF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1S(=O)(=O)N)CNCC2                                                                        
SKF SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1S(=O)(=O)N)CNCC2                                                                        
# 
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 
SKF "SYSTEMATIC NAME" ACDLabs              10.04 1,2,3,4-tetrahydroisoquinoline-7-sulfonamide 
SKF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,2,3,4-tetrahydroisoquinoline-7-sulfonamide 
# 
