data_2C7
# 
_chem_comp.id                                    2C7 
_chem_comp.name                                  "2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H21 N O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-09 
_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                        371.472 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2C7 
_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        3DD8 
_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 
2C7 CAE  CAE  C 0 1 N N N -1.286 9.849  12.412 -5.419 0.403  -0.117 CAE  2C7 1  
2C7 CAA  CAA  C 0 1 N N N 0.025  10.653 12.369 -6.000 -0.303 1.125  CAA  2C7 2  
2C7 CAB  CAB  C 0 1 N N N 0.418  11.210 13.751 -6.214 -1.726 0.905  CAB  2C7 3  
2C7 CAC  CAC  C 0 1 N N N 0.612  10.083 14.785 -4.902 -2.477 0.599  CAC  2C7 4  
2C7 CAD  CAD  C 0 1 N N N -0.732 9.554  15.322 -4.551 -2.258 -0.848 CAD  2C7 5  
2C7 CAG  CAG  C 0 1 N N N -1.366 8.416  14.493 -3.585 -1.075 -1.048 CAG  2C7 6  
2C7 CAF  CAF  C 0 1 N N N -1.074 8.434  12.974 -3.938 0.140  -0.168 CAF  2C7 7  
2C7 CAH  CAH  C 0 1 N N N -1.995 7.508  12.168 -3.235 1.378  -0.729 CAH  2C7 8  
2C7 CAI  CAI  C 0 1 N N N -2.750 6.364  12.885 -1.742 1.176  -0.671 CAI  2C7 9  
2C7 CAJ  CAJ  C 0 1 N N N -4.060 6.241  13.169 -0.943 0.732  -1.626 CAJ  2C7 10 
2C7 SAP  SAP  S 0 1 N N N -1.998 4.925  13.413 -0.645 1.489  0.696  SAP  2C7 11 
2C7 OAO  OAO  O 0 1 N N N -1.382 4.229  12.223 -0.595 2.895  0.898  OAO  2C7 12 
2C7 OAW  OAW  O 0 1 N N N -1.020 5.162  14.525 -0.943 0.545  1.715  OAW  2C7 13 
2C7 CAQ  CAQ  C 0 1 Y N N -3.419 4.159  13.981 0.880  0.999  -0.068 CAQ  2C7 14 
2C7 CAR  CAR  C 0 1 Y N N -3.661 2.910  14.568 2.177  0.953  0.354  CAR  2C7 15 
2C7 CAK  CAK  C 0 1 Y N N -4.450 5.087  13.763 0.496  0.611  -1.359 CAK  2C7 16 
2C7 CAL  CAL  C 0 1 Y N N -5.740 4.698  14.137 1.516  0.165  -2.223 CAL  2C7 17 
2C7 CAM  CAM  C 0 1 Y N N -5.987 3.452  14.713 2.822  0.117  -1.799 CAM  2C7 18 
2C7 CAS  CAS  C 0 1 Y N N -4.956 2.552  14.962 3.170  0.506  -0.512 CAS  2C7 19 
2C7 OAT  OAT  O 0 1 N N N -5.182 1.298  15.494 4.466  0.455  -0.106 OAT  2C7 20 
2C7 SAU  SAU  S 0 1 N N N -5.873 0.950  16.749 4.864  -0.868 0.531  SAU  2C7 21 
2C7 OAA  OAA  O 0 1 N N N -5.128 1.443  17.949 6.164  -0.679 1.071  OAA  2C7 22 
2C7 OAN  OAN  O 0 1 N N N -7.265 1.468  16.763 3.752  -1.289 1.311  OAN  2C7 23 
2C7 NAV  NAV  N 0 1 N N N -5.848 -0.638 16.783 5.021  -1.974 -0.692 NAV  2C7 24 
2C7 HAE  HAE  H 0 1 N N N -2.003 10.379 13.056 -5.892 0.009  -1.017 HAE  2C7 25 
2C7 HAEA HAEA H 0 0 N N N -1.663 9.755  11.383 -5.598 1.476  -0.046 HAEA 2C7 26 
2C7 HAA  HAA  H 0 1 N N N 0.830  9.990  12.018 -5.310 -0.175 1.959  HAA  2C7 27 
2C7 HAAA HAAA H 0 0 N N N -0.125 11.507 11.692 -6.951 0.162  1.382  HAAA 2C7 28 
2C7 HAB  HAB  H 0 1 N N N 1.362  11.766 13.653 -6.667 -2.157 1.797  HAB  2C7 29 
2C7 HABA HABA H 0 0 N N N -0.394 11.864 14.102 -6.898 -1.854 0.066  HABA 2C7 30 
2C7 HAC  HAC  H 0 1 N N N 1.149  9.253  14.303 -4.103 -2.091 1.232  HAC  2C7 31 
2C7 HACA HACA H 0 0 N N N 1.181  10.492 15.633 -5.038 -3.542 0.785  HACA 2C7 32 
2C7 HAD  HAD  H 0 1 N N N -0.557 9.169  16.337 -4.087 -3.163 -1.239 HAD  2C7 33 
2C7 HADA HADA H 0 0 N N N -1.436 10.398 15.279 -5.467 -2.064 -1.407 HADA 2C7 34 
2C7 HAG  HAG  H 0 1 N N N -0.977 7.467  14.890 -2.574 -1.402 -0.806 HAG  2C7 35 
2C7 HAGA HAGA H 0 0 N N N -2.454 8.547  14.590 -3.613 -0.771 -2.094 HAGA 2C7 36 
2C7 HAF  HAF  H 0 1 N N N -0.034 8.091  12.872 -3.577 -0.040 0.844  HAF  2C7 37 
2C7 HAH  HAH  H 0 1 N N N -2.767 8.154  11.724 -3.541 1.533  -1.763 HAH  2C7 38 
2C7 HAHA HAHA H 0 0 N N N -1.309 6.983  11.487 -3.507 2.250  -0.134 HAHA 2C7 39 
2C7 HAJ  HAJ  H 0 1 N N N -4.766 7.024  12.935 -1.344 0.461  -2.591 HAJ  2C7 40 
2C7 HAR  HAR  H 0 1 N N N -2.844 2.220  14.717 2.432  1.264  1.357  HAR  2C7 41 
2C7 HAL  HAL  H 0 1 N N N -6.564 5.378  13.976 1.268  -0.143 -3.228 HAL  2C7 42 
2C7 HAM  HAM  H 0 1 N N N -7.000 3.180  14.971 3.589  -0.228 -2.477 HAM  2C7 43 
2C7 HNAV HNAV H 0 0 N N N -5.843 -0.992 15.848 5.650  -2.707 -0.605 HNAV 2C7 44 
2C7 HNAA HNAA H 0 0 N N N -5.026 -0.948 17.261 4.484  -1.888 -1.495 HNAA 2C7 45 
# 
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 
2C7 CAE CAA  SING N N 1  
2C7 CAE CAF  SING N N 2  
2C7 CAA CAB  SING N N 3  
2C7 CAB CAC  SING N N 4  
2C7 CAC CAD  SING N N 5  
2C7 CAD CAG  SING N N 6  
2C7 CAG CAF  SING N N 7  
2C7 CAF CAH  SING N N 8  
2C7 CAH CAI  SING N N 9  
2C7 CAI CAJ  DOUB N N 10 
2C7 CAI SAP  SING N N 11 
2C7 CAJ CAK  SING N N 12 
2C7 SAP OAO  DOUB N N 13 
2C7 SAP OAW  DOUB N N 14 
2C7 SAP CAQ  SING N N 15 
2C7 CAQ CAR  DOUB N N 16 
2C7 CAQ CAK  SING N N 17 
2C7 CAR CAS  SING N N 18 
2C7 CAK CAL  DOUB N N 19 
2C7 CAL CAM  SING N N 20 
2C7 CAM CAS  DOUB N N 21 
2C7 CAS OAT  SING N N 22 
2C7 OAT SAU  SING N N 23 
2C7 SAU OAA  DOUB N N 24 
2C7 SAU OAN  DOUB N N 25 
2C7 SAU NAV  SING N N 26 
2C7 CAE HAE  SING N N 27 
2C7 CAE HAEA SING N N 28 
2C7 CAA HAA  SING N N 29 
2C7 CAA HAAA SING N N 30 
2C7 CAB HAB  SING N N 31 
2C7 CAB HABA SING Y N 32 
2C7 CAC HAC  SING Y N 33 
2C7 CAC HACA SING Y N 34 
2C7 CAD HAD  SING N N 35 
2C7 CAD HADA SING Y N 36 
2C7 CAG HAG  SING Y N 37 
2C7 CAG HAGA SING N N 38 
2C7 CAF HAF  SING Y N 39 
2C7 CAH HAH  SING N N 40 
2C7 CAH HAHA SING N N 41 
2C7 CAJ HAJ  SING N N 42 
2C7 CAR HAR  SING N N 43 
2C7 CAL HAL  SING N N 44 
2C7 CAM HAM  SING N N 45 
2C7 NAV HNAV SING N N 46 
2C7 NAV HNAA SING N N 47 
# 
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 
2C7 SMILES           ACDLabs              10.04 O=S(=O)(Oc1ccc2c(c1)S(=O)(=O)C(=C2)CC3CCCCCC3)N                                                                                        
2C7 InChI            InChI                1.02b InChI=1/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)/f/h17H2 
2C7 InChIKey         InChI                1.02b BIASYWBGUYOWJR-HVXXBKQBCJ                                                                                                              
2C7 SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)Oc1ccc2C=C(CC3CCCCCC3)[S](=O)(=O)c2c1                                                                                      
2C7 SMILES           CACTVS               3.341 N[S](=O)(=O)Oc1ccc2C=C(CC3CCCCCC3)[S](=O)(=O)c2c1                                                                                      
2C7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1OS(=O)(=O)N)S(=O)(=O)C(=C2)CC3CCCCCC3                                                                                        
2C7 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1OS(=O)(=O)N)S(=O)(=O)C(=C2)CC3CCCCCC3                                                                                        
# 
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 
2C7 "SYSTEMATIC NAME" ACDLabs              10.04 "2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate" 
2C7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[2-(cycloheptylmethyl)-1,1-dioxo-1-benzothiophen-6-yl] sulfamate" 
# 
