data_G0G
# 
_chem_comp.id                                    G0G 
_chem_comp.name                                  "N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(N-BENZYLBENZENESULFONAMIDE)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H31 N3 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-08 
_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                        561.715 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G0G 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
G0G O10  O10  O 0 1 N N N 11.241 -22.817 -17.360 -1.237 -1.013 -2.409 O10  G0G 1  
G0G S8   S8   S 0 1 N N N 11.149 -22.544 -18.779 -2.051 -0.102 -1.683 S8   G0G 2  
G0G N28  N28  N 0 1 N N N 11.472 -20.868 -19.094 -1.239 0.233  -0.279 N28  G0G 3  
G0G C7   C7   C 0 1 N N N 10.950 -20.315 -20.360 -1.637 1.379  0.542  C7   G0G 4  
G0G C12  C12  C 0 1 Y N N 9.667  -19.496 -20.263 -2.266 0.887  1.820  C12  G0G 5  
G0G C13  C13  C 0 1 Y N N 8.658  -19.786 -19.304 -3.641 0.782  1.918  C13  G0G 6  
G0G C29  C29  C 0 1 Y N N 7.462  -19.021 -19.251 -4.218 0.331  3.090  C29  G0G 7  
G0G C31  C31  C 0 1 Y N N 7.283  -17.928 -20.144 -3.420 -0.015 4.165  C31  G0G 8  
G0G C30  C30  C 0 1 Y N N 8.282  -17.645 -21.113 -2.045 0.089  4.067  C30  G0G 9  
G0G C14  C14  C 0 1 Y N N 9.483  -18.389 -21.137 -1.468 0.536  2.893  C14  G0G 10 
G0G C23  C23  C 0 1 N N S 12.309 -20.104 -18.138 -0.122 -0.617 0.142  C23  G0G 11 
G0G C21  C21  C 0 1 N N N 13.690 -19.765 -18.768 -0.575 -2.086 0.236  C21  G0G 12 
G0G N22  N22  N 0 1 N N N 13.924 -18.310 -18.630 0.222  -2.849 -0.749 N22  G0G 13 
G0G C25  C25  C 0 1 N N N 12.615 -17.652 -18.344 1.477  -2.078 -0.939 C25  G0G 14 
G0G C24  C24  C 0 1 N N S 11.753 -18.705 -17.619 0.994  -0.606 -0.927 C24  G0G 15 
G0G N32  N32  N 0 1 N N N 12.014 -18.749 -16.113 2.081  0.294  -0.533 N32  G0G 16 
G0G S9   S9   S 0 1 N N N 10.649 -19.078 -15.171 2.906  0.026  0.878  S9   G0G 17 
G0G O11  O11  O 0 1 N N N 9.887  -20.202 -15.728 2.111  -0.868 1.645  O11  G0G 18 
G0G C27  C27  C 0 1 Y N N 9.674  -17.636 -15.048 4.378  -0.849 0.463  C27  G0G 19 
G0G C18  C18  C 0 1 Y N N 8.347  -17.665 -15.588 5.496  -0.158 0.034  C18  G0G 20 
G0G C2   C2   C 0 1 Y N N 7.495  -16.534 -15.493 6.651  -0.844 -0.291 C2   G0G 21 
G0G C6   C6   C 0 1 Y N N 7.983  -15.359 -14.891 6.688  -2.222 -0.188 C6   G0G 22 
G0G C5   C5   C 0 1 Y N N 9.299  -15.337 -14.343 5.570  -2.914 0.241  C5   G0G 23 
G0G C20  C20  C 0 1 Y N N 10.167 -16.459 -14.432 4.417  -2.227 0.571  C20  G0G 24 
G0G O40  O40  O 0 1 N N N 11.080 -19.176 -13.760 3.318  1.301  1.350  O40  G0G 25 
G0G C33  C33  C 0 1 N N N 13.330 -18.599 -15.419 2.438  1.430  -1.386 C33  G0G 26 
G0G C34  C34  C 0 1 Y N N 14.116 -19.916 -15.289 1.488  2.571  -1.126 C34  G0G 27 
G0G C35  C35  C 0 1 Y N N 13.465 -21.102 -14.865 0.341  2.703  -1.886 C35  G0G 28 
G0G C36  C36  C 0 1 Y N N 14.247 -22.288 -14.755 -0.530 3.749  -1.648 C36  G0G 29 
G0G C37  C37  C 0 1 Y N N 15.625 -22.309 -15.109 -0.254 4.664  -0.648 C37  G0G 30 
G0G C39  C39  C 0 1 Y N N 16.303 -21.103 -15.474 0.892  4.532  0.113  C39  G0G 31 
G0G C38  C38  C 0 1 Y N N 15.504 -19.941 -15.625 1.761  3.483  -0.123 C38  G0G 32 
G0G O41  O41  O 0 1 N N N 9.952  -22.913 -19.553 -2.477 1.147  -2.208 O41  G0G 33 
G0G C26  C26  C 0 1 Y N N 12.561 -23.161 -19.671 -3.512 -0.982 -1.243 C26  G0G 34 
G0G C19  C19  C 0 1 Y N N 13.733 -23.529 -18.945 -3.533 -2.363 -1.304 C19  G0G 35 
G0G C3   C3   C 0 1 Y N N 14.900 -23.994 -19.650 -4.679 -3.054 -0.958 C3   G0G 36 
G0G C4   C4   C 0 1 Y N N 14.856 -24.099 -21.065 -5.806 -2.363 -0.551 C4   G0G 37 
G0G C1   C1   C 0 1 Y N N 13.670 -23.748 -21.787 -5.785 -0.982 -0.490 C1   G0G 38 
G0G C17  C17  C 0 1 Y N N 12.521 -23.307 -21.081 -4.637 -0.292 -0.831 C17  G0G 39 
G0G H71  1H7  H 0 1 N N N 11.727 -19.655 -20.773 -0.758 1.980  0.777  H71  G0G 40 
G0G H72  2H7  H 0 1 N N N 10.700 -21.186 -20.983 -2.356 1.987  -0.007 H72  G0G 41 
G0G H13  H13  H 0 1 N N N 8.803  -20.598 -18.607 -4.264 1.053  1.078  H13  G0G 42 
G0G H29  H29  H 0 1 N N N 6.692  -19.268 -18.536 -5.292 0.250  3.167  H29  G0G 43 
G0G H31  H31  H 0 1 N N N 6.394  -17.318 -20.085 -3.871 -0.367 5.081  H31  G0G 44 
G0G H30  H30  H 0 1 N N N 8.123  -16.858 -21.835 -1.422 -0.181 4.906  H30  G0G 45 
G0G H14  H14  H 0 1 N N N 10.269 -18.115 -21.825 -0.394 0.614  2.815  H14  G0G 46 
G0G H23  H23  H 0 1 N N N 12.340 -20.792 -17.281 0.268  -0.280 1.102  H23  G0G 47 
G0G H211 1H21 H 0 0 N N N 14.484 -20.321 -18.248 -0.389 -2.469 1.239  H211 G0G 48 
G0G H212 2H21 H 0 0 N N N 13.699 -20.049 -19.831 -1.635 -2.164 -0.004 H212 G0G 49 
G0G HN22 HN22 H 0 0 N N N 14.563 -18.138 -17.880 0.418  -3.780 -0.413 HN22 G0G 50 
G0G H251 1H25 H 0 0 N N N 12.759 -16.766 -17.708 2.170  -2.262 -0.118 H251 G0G 51 
G0G H252 2H25 H 0 0 N N N 12.130 -17.308 -19.270 1.939  -2.323 -1.896 H252 G0G 52 
G0G H24  H24  H 0 1 N N N 10.692 -18.484 -17.805 0.593  -0.323 -1.901 H24  G0G 53 
G0G H18  H18  H 0 1 N N N 7.990  -18.561 -16.074 5.467  0.919  -0.046 H18  G0G 54 
G0G H2   H2   H 0 1 N N N 6.486  -16.574 -15.877 7.524  -0.304 -0.627 H2   G0G 55 
G0G H6   H6   H 0 1 N N N 7.362  -14.476 -14.844 7.590  -2.759 -0.443 H6   G0G 56 
G0G H5   H5   H 0 1 N N N 9.646  -14.443 -13.846 5.599  -3.990 0.321  H5   G0G 57 
G0G H20  H20  H 0 1 N N N 11.173 -16.416 -14.041 3.545  -2.766 0.910  H20  G0G 58 
G0G H331 1H33 H 0 0 N N N 13.942 -17.892 -15.998 3.456  1.747  -1.162 H331 G0G 59 
G0G H332 2H33 H 0 0 N N N 13.119 -18.246 -14.399 2.371  1.134  -2.432 H332 G0G 60 
G0G H35  H35  H 0 1 N N N 12.410 -21.106 -14.633 0.126  1.988  -2.667 H35  G0G 61 
G0G H36  H36  H 0 1 N N N 13.782 -23.194 -14.394 -1.425 3.853  -2.242 H36  G0G 62 
G0G H37  H37  H 0 1 N N N 16.165 -23.245 -15.102 -0.934 5.482  -0.462 H37  G0G 63 
G0G H39  H39  H 0 1 N N N 17.372 -21.079 -15.627 1.108  5.247  0.893  H39  G0G 64 
G0G H38  H38  H 0 1 N N N 15.962 -19.041 -16.008 2.655  3.377  0.474  H38  G0G 65 
G0G H19  H19  H 0 1 N N N 13.745 -23.459 -17.867 -2.652 -2.903 -1.621 H19  G0G 66 
G0G H3   H3   H 0 1 N N N 15.796 -24.259 -19.109 -4.695 -4.132 -1.006 H3   G0G 67 
G0G H4   H4   H 0 1 N N N 15.726 -24.447 -21.602 -6.702 -2.903 -0.282 H4   G0G 68 
G0G H1   H1   H 0 1 N N N 13.650 -23.819 -22.865 -6.665 -0.443 -0.172 H1   G0G 69 
G0G H17  H17  H 0 1 N N N 11.612 -23.082 -21.620 -4.620 0.786  -0.779 H17  G0G 70 
# 
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 
G0G O10 S8   DOUB N N 1  
G0G S8  C26  SING N N 2  
G0G S8  O41  DOUB N N 3  
G0G S8  N28  SING N N 4  
G0G N28 C7   SING N N 5  
G0G N28 C23  SING N N 6  
G0G C7  C12  SING N N 7  
G0G C7  H71  SING N N 8  
G0G C7  H72  SING N N 9  
G0G C12 C14  SING Y N 10 
G0G C12 C13  DOUB Y N 11 
G0G C13 C29  SING Y N 12 
G0G C13 H13  SING N N 13 
G0G C29 C31  DOUB Y N 14 
G0G C29 H29  SING N N 15 
G0G C31 C30  SING Y N 16 
G0G C31 H31  SING N N 17 
G0G C30 C14  DOUB Y N 18 
G0G C30 H30  SING N N 19 
G0G C14 H14  SING N N 20 
G0G C23 C21  SING N N 21 
G0G C23 C24  SING N N 22 
G0G C23 H23  SING N N 23 
G0G C21 N22  SING N N 24 
G0G C21 H211 SING N N 25 
G0G C21 H212 SING N N 26 
G0G N22 C25  SING N N 27 
G0G N22 HN22 SING N N 28 
G0G C25 C24  SING N N 29 
G0G C25 H251 SING N N 30 
G0G C25 H252 SING N N 31 
G0G C24 N32  SING N N 32 
G0G C24 H24  SING N N 33 
G0G N32 C33  SING N N 34 
G0G N32 S9   SING N N 35 
G0G S9  O11  DOUB N N 36 
G0G S9  C27  SING N N 37 
G0G S9  O40  DOUB N N 38 
G0G C27 C18  SING Y N 39 
G0G C27 C20  DOUB Y N 40 
G0G C18 C2   DOUB Y N 41 
G0G C18 H18  SING N N 42 
G0G C2  C6   SING Y N 43 
G0G C2  H2   SING N N 44 
G0G C6  C5   DOUB Y N 45 
G0G C6  H6   SING N N 46 
G0G C5  C20  SING Y N 47 
G0G C5  H5   SING N N 48 
G0G C20 H20  SING N N 49 
G0G C33 C34  SING N N 50 
G0G C33 H331 SING N N 51 
G0G C33 H332 SING N N 52 
G0G C34 C38  SING Y N 53 
G0G C34 C35  DOUB Y N 54 
G0G C35 C36  SING Y N 55 
G0G C35 H35  SING N N 56 
G0G C36 C37  DOUB Y N 57 
G0G C36 H36  SING N N 58 
G0G C37 C39  SING Y N 59 
G0G C37 H37  SING N N 60 
G0G C39 C38  DOUB Y N 61 
G0G C39 H39  SING N N 62 
G0G C38 H38  SING N N 63 
G0G C26 C17  SING Y N 64 
G0G C26 C19  DOUB Y N 65 
G0G C19 C3   SING Y N 66 
G0G C19 H19  SING N N 67 
G0G C3  C4   DOUB Y N 68 
G0G C3  H3   SING N N 69 
G0G C4  C1   SING Y N 70 
G0G C4  H4   SING N N 71 
G0G C1  C17  DOUB Y N 72 
G0G C1  H1   SING N N 73 
G0G C17 H17  SING N N 74 
# 
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 
G0G SMILES           ACDLabs              10.04 O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)c2ccccc2)CNC3)Cc4ccccc4)c5ccccc5                                                                                                                  
G0G InChI            InChI                1.02b InChI=1/C30H31N3O4S2/c34-38(35,27-17-9-3-10-18-27)32(23-25-13-5-1-6-14-25)29-21-31-22-30(29)33(24-26-15-7-2-8-16-26)39(36,37)28-19-11-4-12-20-28/h1-20,29-31H,21-24H2/t29-,30-/m0/s1 
G0G InChIKey         InChI                1.02b FEURULQIDNOEMF-KYJUHHDHBX                                                                                                                                                            
G0G SMILES_CANONICAL CACTVS               3.341 O=[S](=O)(N(Cc1ccccc1)[C@H]2CNC[C@@H]2N(Cc3ccccc3)[S](=O)(=O)c4ccccc4)c5ccccc5                                                                                                       
G0G SMILES           CACTVS               3.341 O=[S](=O)(N(Cc1ccccc1)[CH]2CNC[CH]2N(Cc3ccccc3)[S](=O)(=O)c4ccccc4)c5ccccc5                                                                                                          
G0G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4ccccc4)S(=O)(=O)c5ccccc5                                                                                                         
G0G SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CN(C2CNCC2N(Cc3ccccc3)S(=O)(=O)c4ccccc4)S(=O)(=O)c5ccccc5                                                                                                                  
# 
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 
G0G "SYSTEMATIC NAME" ACDLabs              10.04 "N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzylbenzenesulfonamide)"                                   
G0G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(phenylmethyl)-N-[(3S,4S)-4-(phenylmethyl-(phenylsulfonyl)amino)pyrrolidin-3-yl]benzenesulfonamide 
# 
