data_G3G
# 
_chem_comp.id                                    G3G 
_chem_comp.name                                  "N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H33 N5 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-16 
_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                        591.744 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G3G 
_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 
G3G C2   C2   C 0 1 Y N N -14.393 23.841 -1.717 5.776  2.092  -0.767 C2   G3G 1  
G3G C6   C6   C 0 1 Y N N -13.294 24.211 -2.518 5.399  3.356  -0.332 C6   G3G 2  
G3G C5   C5   C 0 1 Y N N -13.420 24.161 -3.924 4.181  3.531  0.311  C5   G3G 3  
G3G C20  C20  C 0 1 Y N N -14.597 23.637 -4.515 3.348  2.449  0.515  C20  G3G 4  
G3G C27  C27  C 0 1 Y N N -15.708 23.260 -3.717 3.726  1.192  0.080  C27  G3G 5  
G3G C18  C18  C 0 1 Y N N -15.598 23.379 -2.312 4.938  1.014  -0.561 C18  G3G 6  
G3G S9   S9   S 0 1 N N N -17.177 22.656 -4.533 2.660  -0.187 0.343  S9   G3G 7  
G3G O40  O40  O 0 1 N N N -18.260 23.064 -3.658 3.466  -1.349 0.205  O40  G3G 8  
G3G O11  O11  O 0 1 N N N -17.031 22.969 -5.939 1.909  0.104  1.513  O11  G3G 9  
G3G N32  N32  N 0 1 N N N -16.873 20.970 -4.235 1.579  -0.216 -0.911 N32  G3G 10 
G3G C33  C33  C 0 1 N N N -17.425 20.389 -2.979 1.885  -0.977 -2.125 C33  G3G 11 
G3G C34  C34  C 0 1 Y N N -18.702 19.564 -3.072 1.299  -2.361 -2.013 C34  G3G 12 
G3G C38  C38  C 0 1 Y N N -18.841 18.407 -2.246 1.990  -3.352 -1.340 C38  G3G 13 
G3G C39  C39  C 0 1 Y N N -20.029 17.633 -2.251 1.452  -4.621 -1.237 C39  G3G 14 
G3G C37  C37  C 0 1 Y N N -21.055 17.989 -3.170 0.222  -4.899 -1.805 C37  G3G 15 
G3G C36  C36  C 0 1 Y N N -20.884 19.103 -4.045 -0.469 -3.907 -2.477 C36  G3G 16 
G3G C35  C35  C 0 1 Y N N -19.721 19.918 -3.985 0.067  -2.637 -2.576 C35  G3G 17 
G3G C24  C24  C 0 1 N N S -16.031 20.248 -5.253 0.316  0.519  -0.807 C24  G3G 18 
G3G C25  C25  C 0 1 N N N -14.639 19.794 -4.732 0.098  1.392  -2.061 C25  G3G 19 
G3G N22  N22  N 0 1 N N N -14.603 18.310 -4.683 -0.749 0.559  -2.954 N22  G3G 20 
G3G C21  C21  C 0 1 N N N -15.933 17.775 -5.067 -1.712 -0.099 -2.035 C21  G3G 21 
G3G C23  C23  C 0 1 N N S -16.706 18.912 -5.775 -0.875 -0.462 -0.789 C23  G3G 22 
G3G N28  N28  N 0 1 N N N -16.522 18.833 -7.262 -1.668 -0.278 0.428  N28  G3G 23 
G3G C7   C7   C 0 1 N N N -15.242 18.546 -7.959 -1.942 -1.420 1.304  C7   G3G 24 
G3G C12  C12  C 0 1 Y N N -14.404 19.827 -8.122 -0.768 -1.642 2.222  C12  G3G 25 
G3G C14  C14  C 0 1 Y N N -13.004 19.808 -7.824 0.260  -2.483 1.839  C14  G3G 26 
G3G C30  C30  C 0 1 Y N N -12.197 20.963 -7.981 1.337  -2.687 2.682  C30  G3G 27 
G3G C31  C31  C 0 1 Y N N -12.818 22.181 -8.399 1.386  -2.049 3.907  C31  G3G 28 
G3G C29  C29  C 0 1 Y N N -14.209 22.210 -8.704 0.358  -1.207 4.290  C29  G3G 29 
G3G C13  C13  C 0 1 Y N N -15.011 21.038 -8.566 -0.717 -1.000 3.446  C13  G3G 30 
G3G S8   S8   S 0 1 N N N -17.869 19.134 -8.235 -2.255 1.221  0.815  S8   G3G 31 
G3G C26  C26  C 0 1 Y N N -18.988 17.782 -8.217 -3.925 1.288  0.255  C26  G3G 32 
G3G C17  C17  C 0 1 Y N N -18.772 16.526 -8.850 -4.937 0.764  1.039  C17  G3G 33 
G3G C1   C1   C 0 1 Y N N -19.744 15.485 -8.790 -6.246 0.815  0.604  C1   G3G 34 
G3G C4   C4   C 0 1 Y N N -20.971 15.684 -8.065 -6.546 1.393  -0.623 C4   G3G 35 
G3G C3   C3   C 0 1 Y N N -21.211 16.946 -7.433 -5.528 1.918  -1.408 C3   G3G 36 
G3G C19  C19  C 0 1 Y N N -20.213 17.961 -7.491 -4.221 1.870  -0.964 C19  G3G 37 
G3G O41  O41  O 0 1 N N N -17.341 19.272 -9.613 -2.305 1.279  2.234  O41  G3G 38 
G3G O10  O10  O 0 1 N N N -18.568 20.314 -7.686 -1.530 2.153  0.024  O10  G3G 39 
G3G N42  N42  N 0 1 N N N -21.924 14.729 -7.983 -7.870 1.446  -1.067 N42  G3G 40 
G3G N43  N43  N 0 1 N N N -12.165 24.690 -1.954 6.245  4.449  -0.539 N43  G3G 41 
G3G H2   H2   H 0 1 N N N -14.319 23.909 -0.642 6.721  1.954  -1.272 H2   G3G 42 
G3G H5   H5   H 0 1 N N N -12.618 24.523 -4.550 3.885  4.513  0.652  H5   G3G 43 
G3G H20  H20  H 0 1 N N N -14.649 23.523 -5.588 2.400  2.584  1.015  H20  G3G 44 
G3G H18  H18  H 0 1 N N N -16.438 23.116 -1.685 5.230  0.031  -0.899 H18  G3G 45 
G3G H331 1H33 H 0 0 N N N -16.649 19.725 -2.570 1.457  -0.470 -2.990 H331 G3G 46 
G3G H332 2H33 H 0 0 N N N -17.699 21.260 -2.365 2.966  -1.049 -2.245 H332 G3G 47 
G3G H38  H38  H 0 1 N N N -18.023 18.115 -1.604 2.950  -3.134 -0.897 H38  G3G 48 
G3G H39  H39  H 0 1 N N N -20.151 16.798 -1.577 1.992  -5.395 -0.713 H39  G3G 49 
G3G H37  H37  H 0 1 N N N -21.968 17.413 -3.206 -0.198 -5.890 -1.725 H37  G3G 50 
G3G H36  H36  H 0 1 N N N -21.654 19.332 -4.767 -1.429 -4.125 -2.921 H36  G3G 51 
G3G H35  H35  H 0 1 N N N -19.619 20.785 -4.621 -0.475 -1.862 -3.097 H35  G3G 52 
G3G H24  H24  H 0 1 N N N -15.928 21.007 -6.043 0.311  1.136  0.092  H24  G3G 53 
G3G H251 1H25 H 0 0 N N N -13.853 20.161 -5.409 -0.420 2.314  -1.797 H251 G3G 54 
G3G H252 2H25 H 0 0 N N N -14.467 20.204 -3.726 1.051  1.614  -2.540 H252 G3G 55 
G3G HN22 HN22 H 0 0 N N N -13.910 17.971 -5.319 -0.192 -0.124 -3.445 HN22 G3G 56 
G3G H211 1H21 H 0 0 N N N -15.814 16.918 -5.746 -2.513 0.589  -1.767 H211 G3G 57 
G3G H212 2H21 H 0 0 N N N -16.482 17.430 -4.178 -2.121 -0.999 -2.494 H212 G3G 58 
G3G H23  H23  H 0 1 N N N -17.784 18.856 -5.565 -0.519 -1.490 -0.859 H23  G3G 59 
G3G H71  1H7  H 0 1 N N N -14.669 17.816 -7.368 -2.834 -1.218 1.897  H71  G3G 60 
G3G H72  2H7  H 0 1 N N N -15.468 18.144 -8.958 -2.103 -2.312 0.698  H72  G3G 61 
G3G H14  H14  H 0 1 N N N -12.552 18.893 -7.471 0.222  -2.981 0.882  H14  G3G 62 
G3G H30  H30  H 0 1 N N N -11.135 20.924 -7.789 2.140  -3.344 2.383  H30  G3G 63 
G3G H31  H31  H 0 1 N N N -12.230 23.083 -8.484 2.227  -2.208 4.566  H31  G3G 64 
G3G H29  H29  H 0 1 N N N -14.662 23.130 -9.044 0.396  -0.709 5.248  H29  G3G 65 
G3G H13  H13  H 0 1 N N N -16.066 21.068 -8.795 -1.518 -0.340 3.743  H13  G3G 66 
G3G H17  H17  H 0 1 N N N -17.851 16.358 -9.388 -4.702 0.314  1.993  H17  G3G 67 
G3G H1   H1   H 0 1 N N N -19.559 14.545 -9.289 -7.036 0.405  1.216  H1   G3G 68 
G3G H3   H3   H 0 1 N N N -22.142 17.127 -6.916 -5.758 2.369  -2.362 H3   G3G 69 
G3G H19  H19  H 0 1 N N N -20.383 18.893 -6.973 -3.429 2.282  -1.571 H19  G3G 70 
G3G H421 1H42 H 0 0 N N N -22.159 14.413 -8.902 -8.580 1.078  -0.518 H421 G3G 71 
G3G H422 2H42 H 0 0 N N N -21.580 13.960 -7.444 -8.078 1.849  -1.924 H422 G3G 72 
G3G H431 1H43 H 0 0 N N N -11.465 24.808 -2.658 7.096  4.325  -0.988 H431 G3G 73 
G3G H432 2H43 H 0 0 N N N -12.356 25.572 -1.523 5.981  5.331  -0.234 H432 G3G 74 
# 
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 
G3G C2  C6   DOUB Y N 1  
G3G C2  C18  SING Y N 2  
G3G C2  H2   SING N N 3  
G3G C6  C5   SING Y N 4  
G3G C6  N43  SING N N 5  
G3G C5  C20  DOUB Y N 6  
G3G C5  H5   SING N N 7  
G3G C20 C27  SING Y N 8  
G3G C20 H20  SING N N 9  
G3G C27 S9   SING N N 10 
G3G C27 C18  DOUB Y N 11 
G3G C18 H18  SING N N 12 
G3G S9  O11  DOUB N N 13 
G3G S9  N32  SING N N 14 
G3G S9  O40  DOUB N N 15 
G3G N32 C24  SING N N 16 
G3G N32 C33  SING N N 17 
G3G C33 C34  SING N N 18 
G3G C33 H331 SING N N 19 
G3G C33 H332 SING N N 20 
G3G C34 C35  SING Y N 21 
G3G C34 C38  DOUB Y N 22 
G3G C38 C39  SING Y N 23 
G3G C38 H38  SING N N 24 
G3G C39 C37  DOUB Y N 25 
G3G C39 H39  SING N N 26 
G3G C37 C36  SING Y N 27 
G3G C37 H37  SING N N 28 
G3G C36 C35  DOUB Y N 29 
G3G C36 H36  SING N N 30 
G3G C35 H35  SING N N 31 
G3G C24 C23  SING N N 32 
G3G C24 C25  SING N N 33 
G3G C24 H24  SING N N 34 
G3G C25 N22  SING N N 35 
G3G C25 H251 SING N N 36 
G3G C25 H252 SING N N 37 
G3G N22 C21  SING N N 38 
G3G N22 HN22 SING N N 39 
G3G C21 C23  SING N N 40 
G3G C21 H211 SING N N 41 
G3G C21 H212 SING N N 42 
G3G C23 N28  SING N N 43 
G3G C23 H23  SING N N 44 
G3G N28 S8   SING N N 45 
G3G N28 C7   SING N N 46 
G3G C7  C12  SING N N 47 
G3G C7  H71  SING N N 48 
G3G C7  H72  SING N N 49 
G3G C12 C13  SING Y N 50 
G3G C12 C14  DOUB Y N 51 
G3G C14 C30  SING Y N 52 
G3G C14 H14  SING N N 53 
G3G C30 C31  DOUB Y N 54 
G3G C30 H30  SING N N 55 
G3G C31 C29  SING Y N 56 
G3G C31 H31  SING N N 57 
G3G C29 C13  DOUB Y N 58 
G3G C29 H29  SING N N 59 
G3G C13 H13  SING N N 60 
G3G S8  O41  DOUB N N 61 
G3G S8  C26  SING N N 62 
G3G S8  O10  DOUB N N 63 
G3G C26 C17  SING Y N 64 
G3G C26 C19  DOUB Y N 65 
G3G C17 C1   DOUB Y N 66 
G3G C17 H17  SING N N 67 
G3G C1  C4   SING Y N 68 
G3G C1  H1   SING N N 69 
G3G C4  N42  SING N N 70 
G3G C4  C3   DOUB Y N 71 
G3G C3  C19  SING Y N 72 
G3G C3  H3   SING N N 73 
G3G C19 H19  SING N N 74 
G3G N42 H421 SING N N 75 
G3G N42 H422 SING N N 76 
G3G N43 H431 SING N N 77 
G3G N43 H432 SING N N 78 
# 
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 
G3G SMILES           ACDLabs              10.04 O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)c2ccc(N)cc2)CNC3)Cc4ccccc4)c5ccc(N)cc5                                                                                                                           
G3G InChI            InChI                1.02b InChI=1/C30H33N5O4S2/c31-25-11-15-27(16-12-25)40(36,37)34(21-23-7-3-1-4-8-23)29-19-33-20-30(29)35(22-24-9-5-2-6-10-24)41(38,39)28-17-13-26(32)14-18-28/h1-18,29-30,33H,19-22,31-32H2/t29-,30-/m0/s1 
G3G InChIKey         InChI                1.02b XDDOZTWMJWWMBF-KYJUHHDHBP                                                                                                                                                                           
G3G SMILES_CANONICAL CACTVS               3.341 Nc1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[C@H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5ccc(N)cc5                                                                                                                
G3G SMILES           CACTVS               3.341 Nc1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[CH]3CNC[CH]3N(Cc4ccccc4)[S](=O)(=O)c5ccc(N)cc5                                                                                                                   
G3G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)N)S(=O)(=O)c5ccc(cc5)N                                                                                                                  
G3G SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CN(C2CNCC2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)N)S(=O)(=O)c5ccc(cc5)N                                                                                                                           
# 
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 
G3G "SYSTEMATIC NAME" ACDLabs              10.04 "N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(4-amino-N-benzylbenzenesulfonamide)"                                            
G3G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-(phenylmethyl)amino]pyrrolidin-3-yl]-N-(phenylmethyl)benzenesulfonamide 
# 
