data_GSV
# 
_chem_comp.id                                    GSV 
_chem_comp.name                                  "2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-2-oxopyrrolidin-3-yl}ethanesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C23 H22 Cl F N2 O5 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-19 
_chem_comp.pdbx_modified_date                    2008-12-12 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        557.078 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GSV 
_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        2VH6 
_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 
GSV C35  C35  C  0 1 N N N 5.398  1.759  16.825 5.398  1.759  16.825 C35  GSV 1  
GSV S32  S32  S  0 1 N N N 6.513  1.695  15.448 6.513  1.695  15.448 S32  GSV 2  
GSV O37  O37  O  0 1 N N N 6.546  3.010  14.900 6.546  3.010  14.900 O37  GSV 3  
GSV O36  O36  O  0 1 N N N 6.105  0.618  14.610 6.105  0.618  14.610 O36  GSV 4  
GSV C29  C29  C  0 1 Y N N 8.143  1.159  15.991 8.143  1.159  15.991 C29  GSV 5  
GSV C31  C31  C  0 1 Y N N 8.837  0.211  15.200 8.837  0.211  15.200 C31  GSV 6  
GSV C34  C34  C  0 1 Y N N 10.115 -0.260 15.585 10.115 -0.260 15.585 C34  GSV 7  
GSV C33  C33  C  0 1 Y N N 10.718 0.214  16.769 10.718 0.214  16.769 C33  GSV 8  
GSV C30  C30  C  0 1 Y N N 10.024 1.154  17.557 10.024 1.154  17.557 C30  GSV 9  
GSV C28  C28  C  0 1 Y N N 8.740  1.632  17.175 8.740  1.632  17.175 C28  GSV 10 
GSV C27  C27  C  0 1 Y N N 8.086  2.628  18.081 8.086  2.628  18.081 C27  GSV 11 
GSV C26  C26  C  0 1 Y N N 8.171  4.008  17.810 8.171  4.008  17.810 C26  GSV 12 
GSV C22  C22  C  0 1 Y N N 7.533  4.889  18.699 7.533  4.889  18.699 C22  GSV 13 
GSV F    F    F  0 1 N N N 7.603  6.214  18.486 7.603  6.214  18.486 F    GSV 14 
GSV C24  C24  C  0 1 Y N N 7.359  2.155  19.212 7.359  2.155  19.212 C24  GSV 15 
GSV C21  C21  C  0 1 Y N N 6.718  3.038  20.099 6.718  3.038  20.099 C21  GSV 16 
GSV C15  C15  C  0 1 Y N N 6.811  4.428  19.835 6.811  4.428  19.835 C15  GSV 17 
GSV N2   N2   N  0 1 N N N 6.161  5.322  20.722 6.161  5.322  20.722 N2   GSV 18 
GSV C50  C50  C  0 1 N N N 6.754  6.440  21.226 6.754  6.440  21.226 C50  GSV 19 
GSV O3   O3   O  0 1 N N N 7.905  6.807  21.064 7.905  6.807  21.064 O3   GSV 20 
GSV C14  C14  C  0 1 N N N 4.786  5.148  21.170 4.786  5.148  21.170 C14  GSV 21 
GSV C13  C13  C  0 1 N N N 4.392  6.580  21.533 4.392  6.580  21.533 C13  GSV 22 
GSV C12  C12  C  0 1 N N S 5.719  7.190  22.022 5.719  7.190  22.022 C12  GSV 23 
GSV N1   N1   N  0 1 N N N 5.807  8.615  21.750 5.807  8.615  21.750 N1   GSV 24 
GSV S1   S1   S  0 1 N N N 6.357  9.693  22.823 6.357  9.693  22.823 S1   GSV 25 
GSV O2   O2   O  0 1 N N N 6.429  10.872 22.008 6.429  10.872 22.008 O2   GSV 26 
GSV O1   O1   O  0 1 N N N 5.553  9.654  23.999 5.553  9.654  23.999 O1   GSV 27 
GSV C6   C6   C  0 1 N N N 7.936  9.170  23.346 7.936  9.170  23.346 C6   GSV 28 
GSV C5   C5   C  0 1 N N N 8.073  8.707  24.732 8.073  8.707  24.732 C5   GSV 29 
GSV C4   C4   C  0 1 Y N N 9.333  8.203  25.328 9.333  8.203  25.328 C4   GSV 30 
GSV S2   S2   S  0 1 Y N N 10.828 8.459  24.542 10.828 8.459  24.542 S2   GSV 31 
GSV C3   C3   C  0 1 Y N N 9.402  7.539  26.564 9.402  7.539  26.564 C3   GSV 32 
GSV C2   C2   C  0 1 Y N N 10.757 7.218  26.857 10.757 7.218  26.857 C2   GSV 33 
GSV C1   C1   C  0 1 Y N N 11.606 7.665  25.814 11.606 7.665  25.814 C1   GSV 34 
GSV CL   CL   CL 0 0 N N N 13.321 7.458  25.771 13.321 7.458  25.771 CL   GSV 35 
GSV H351 1H35 H  0 0 N N N 5.973  1.772  17.763 5.973  1.772  17.763 H351 GSV 36 
GSV H352 2H35 H  0 0 N N N 4.785  2.670  16.758 4.785  2.670  16.758 H352 GSV 37 
GSV H353 3H35 H  0 0 N N N 4.744  0.874  16.809 4.744  0.874  16.809 H353 GSV 38 
GSV H31  H31  H  0 1 N N N 8.385  -0.157 14.291 8.385  -0.157 14.291 H31  GSV 39 
GSV H34  H34  H  0 1 N N N 10.630 -0.984 14.971 10.630 -0.984 14.971 H34  GSV 40 
GSV H33  H33  H  0 1 N N N 11.695 -0.138 17.067 11.695 -0.138 17.066 H33  GSV 41 
GSV H30  H30  H  0 1 N N N 10.476 1.518  18.468 10.476 1.518  18.468 H30  GSV 42 
GSV H26  H26  H  0 1 N N N 8.708  4.376  16.948 8.708  4.376  16.948 H26  GSV 43 
GSV H24  H24  H  0 1 N N N 7.299  1.092  19.392 7.299  1.092  19.392 H24  GSV 44 
GSV H21  H21  H  0 1 N N N 6.172  2.669  20.955 6.172  2.669  20.955 H21  GSV 45 
GSV H141 1H14 H  0 0 N N N 4.143  4.729  20.382 4.143  4.729  20.382 H141 GSV 46 
GSV H142 2H14 H  0 0 N N N 4.678  4.435  22.001 4.678  4.435  22.001 H142 GSV 47 
GSV H12  H12  H  0 1 N N N 5.839  7.099  23.112 5.839  7.099  23.112 H12  GSV 48 
GSV H131 1H13 H  0 0 N N N 3.990  7.124  20.665 3.990  7.123  20.665 H131 GSV 49 
GSV H132 2H13 H  0 0 N N N 3.591  6.629  22.286 3.592  6.629  22.286 H132 GSV 50 
GSV H1   H1   H  0 1 N N N 6.422  8.693  20.965 6.422  8.693  20.965 H1   GSV 51 
GSV H6C1 1H6C H  0 0 N N N 8.224  8.329  22.699 8.224  8.329  22.698 H6C1 GSV 52 
GSV H6C2 2H6C H  0 0 N N N 8.569  10.067 23.282 8.569  10.067 23.282 H6C2 GSV 53 
GSV H5C1 1H5C H  0 0 N N N 7.802  9.578  25.346 7.802  9.578  25.346 H5C1 GSV 54 
GSV H5C2 2H5C H  0 0 N N N 7.464  7.791  24.713 7.464  7.791  24.713 H5C2 GSV 55 
GSV H3   H3   H  0 1 N N N 8.557  7.308  27.195 8.557  7.308  27.195 H3   GSV 56 
GSV H2   H2   H  0 1 N N N 11.091 6.706  27.748 11.091 6.706  27.748 H2   GSV 57 
# 
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 
GSV C35 S32  SING N N 1  
GSV S32 O37  DOUB N N 2  
GSV S32 O36  DOUB N N 3  
GSV S32 C29  SING N N 4  
GSV C29 C31  SING N N 5  
GSV C29 C28  DOUB N N 6  
GSV C31 C34  DOUB N N 7  
GSV C34 C33  SING Y N 8  
GSV C33 C30  DOUB Y N 9  
GSV C30 C28  SING Y N 10 
GSV C28 C27  SING N N 11 
GSV C27 C26  SING Y N 12 
GSV C27 C24  DOUB N N 13 
GSV C26 C22  DOUB Y N 14 
GSV C22 F    SING N N 15 
GSV C22 C15  SING Y N 16 
GSV C24 C21  SING N N 17 
GSV C21 C15  DOUB N N 18 
GSV C15 N2   SING Y N 19 
GSV N2  C50  SING Y N 20 
GSV N2  C14  SING Y N 21 
GSV C50 O3   DOUB N N 22 
GSV C50 C12  SING N N 23 
GSV C14 C13  SING Y N 24 
GSV C13 C12  SING Y N 25 
GSV C12 N1   SING N N 26 
GSV N1  S1   SING Y N 27 
GSV S1  O2   DOUB N N 28 
GSV S1  O1   DOUB N N 29 
GSV S1  C6   SING N N 30 
GSV C6  C5   SING N N 31 
GSV C5  C4   SING N N 32 
GSV C4  S2   SING N N 33 
GSV C4  C3   DOUB N N 34 
GSV S2  C1   SING N N 35 
GSV C3  C2   SING N N 36 
GSV C2  C1   DOUB N N 37 
GSV C1  CL   SING N N 38 
GSV C35 H351 SING N N 39 
GSV C35 H352 SING N N 40 
GSV C35 H353 SING N N 41 
GSV C31 H31  SING N N 42 
GSV C34 H34  SING N N 43 
GSV C33 H33  SING N N 44 
GSV C30 H30  SING N N 45 
GSV C26 H26  SING N N 46 
GSV C24 H24  SING N N 47 
GSV C21 H21  SING N N 48 
GSV C14 H141 SING N N 49 
GSV C14 H142 SING N N 50 
GSV C12 H12  SING N N 51 
GSV C13 H131 SING N N 52 
GSV C13 H132 SING Y N 53 
GSV N1  H1   SING Y N 54 
GSV C6  H6C1 SING Y N 55 
GSV C6  H6C2 SING Y N 56 
GSV C5  H5C1 SING N N 57 
GSV C5  H5C2 SING Y N 58 
GSV C3  H3   SING N N 59 
GSV C2  H2   SING N N 60 
# 
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 
GSV SMILES           ACDLabs              10.04 Clc1sc(cc1)CCS(=O)(=O)NC4C(=O)N(c3ccc(c2ccccc2S(=O)(=O)C)cc3F)CC4                                                                                                          
GSV InChI            InChI                1.02b InChI=1/C23H22ClFN2O5S3/c1-34(29,30)21-5-3-2-4-17(21)15-6-8-20(18(25)14-15)27-12-10-19(23(27)28)26-35(31,32)13-11-16-7-9-22(24)33-16/h2-9,14,19,26H,10-13H2,1H3/t19-/m0/s1 
GSV InChIKey         InChI                1.02b MRKBPFVJGAHTFU-IBGZPJMEBR                                                                                                                                                  
GSV SMILES_CANONICAL CACTVS               3.341 C[S](=O)(=O)c1ccccc1c2ccc(N3CC[C@H](N[S](=O)(=O)CCc4sc(Cl)cc4)C3=O)c(F)c2                                                                                                  
GSV SMILES           CACTVS               3.341 C[S](=O)(=O)c1ccccc1c2ccc(N3CC[CH](N[S](=O)(=O)CCc4sc(Cl)cc4)C3=O)c(F)c2                                                                                                   
GSV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CS(=O)(=O)c1ccccc1c2ccc(c(c2)F)N3CC[C@@H](C3=O)NS(=O)(=O)CCc4ccc(s4)Cl                                                                                                     
GSV SMILES           "OpenEye OEToolkits" 1.5.0 CS(=O)(=O)c1ccccc1c2ccc(c(c2)F)N3CCC(C3=O)NS(=O)(=O)CCc4ccc(s4)Cl                                                                                                          
# 
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 
GSV "SYSTEMATIC NAME" ACDLabs              10.04 "2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-2-oxopyrrolidin-3-yl}ethanesulfonamide" 
GSV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxo-pyrrolidin-3-yl]ethanesulfonamide  
# 
