data_G4G
# 
_chem_comp.id                                    G4G 
_chem_comp.name                                  "4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H33 N5 O6 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                        647.764 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G4G 
_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 
G4G C1   C1   C 0 1 Y N N 8.874  -15.267 -14.357 -4.856 -2.627 0.174  C1   G4G 1  
G4G O2   O2   O 0 1 N N N 16.853 -24.005 -21.694 7.697  -2.711 0.526  O2   G4G 2  
G4G N2   N2   N 0 1 N N N 5.367  -14.659 -15.452 -8.558 -2.446 -0.015 N2   G4G 3  
G4G C2   C2   C 0 1 Y N N 14.227 -23.598 -20.940 4.996  -2.213 1.023  C2   G4G 4  
G4G O1   O1   O 0 1 N N N 6.917  -13.287 -14.639 -7.156 -4.154 -0.236 O1   G4G 5  
G4G N1   N1   N 0 1 N N N 17.288 -25.334 -19.934 7.444  -2.954 -1.667 N1   G4G 6  
G4G C3   C3   C 0 1 Y N N 7.273  -16.800 -15.475 -6.324 -0.727 0.424  C3   G4G 7  
G4G C4   C4   C 0 1 Y N N 7.596  -15.510 -14.976 -6.145 -2.091 0.192  C4   G4G 8  
G4G C5   C5   C 0 1 Y N N 15.094 -23.833 -18.632 4.650  -2.465 -1.352 C5   G4G 9  
G4G C6   C6   C 0 1 Y N N 15.228 -23.979 -20.031 5.508  -2.460 -0.252 C6   G4G 10 
G4G C7   C7   C 0 1 N N N 13.242 -18.319 -14.884 -2.523 2.253  -1.249 C7   G4G 11 
G4G C8   C8   C 0 1 N N N 16.539 -24.470 -20.608 6.952  -2.716 -0.435 C8   G4G 12 
G4G S8   S8   S 0 1 N N N 10.633 -18.933 -14.748 -2.557 0.589  0.883  S8   G4G 13 
G4G C9   C9   C 0 1 N N N 6.618  -14.416 -15.012 -7.315 -2.966 -0.034 C9   G4G 14 
G4G S9   S9   S 0 1 N N N 11.354 -22.318 -18.309 1.081  -1.675 0.310  S9   G4G 15 
G4G O10  O10  O 0 1 N N N 10.043 -20.146 -15.353 -3.051 1.767  1.506  O10  G4G 16 
G4G O11  O11  O 0 1 N N N 11.424 -22.611 -16.883 0.440  -2.123 -0.877 O11  G4G 17 
G4G C12  C12  C 0 1 Y N N 14.082 -19.597 -14.787 -1.609 3.417  -0.964 C12  G4G 18 
G4G C13  C13  C 0 1 Y N N 13.453 -20.773 -14.241 -1.740 4.126  0.216  C13  G4G 19 
G4G C14  C14  C 0 1 Y N N 15.418 -19.638 -15.259 -0.636 3.772  -1.879 C14  G4G 20 
G4G C17  C17  C 0 1 Y N N 9.849  -16.295 -14.312 -3.768 -1.805 0.384  C17  G4G 21 
G4G C18  C18  C 0 1 Y N N 12.993 -23.135 -20.417 3.647  -1.975 1.187  C18  G4G 22 
G4G C19  C19  C 0 1 Y N N 8.270  -17.801 -15.440 -5.227 0.084  0.634  C19  G4G 23 
G4G C20  C20  C 0 1 Y N N 13.867 -23.332 -18.125 3.303  -2.226 -1.175 C20  G4G 24 
G4G C21  C21  C 0 1 N N N 12.541 -17.491 -17.880 -0.936 0.550  -2.797 C21  G4G 25 
G4G N22  N22  N 0 1 N N N 13.847 -18.076 -18.315 0.438  0.205  -3.222 N22  G4G 26 
G4G C23  C23  C 0 1 N N S 11.781 -18.608 -17.153 -0.967 0.249  -1.277 C23  G4G 27 
G4G C24  C24  C 0 1 N N S 12.475 -19.966 -17.601 0.455  0.691  -0.841 C24  G4G 28 
G4G C25  C25  C 0 1 N N N 13.807 -19.531 -18.305 1.328  0.295  -2.050 C25  G4G 29 
G4G C26  C26  C 0 1 Y N N 9.537  -17.591 -14.804 -3.952 -0.453 0.614  C26  G4G 30 
G4G C27  C27  C 0 1 Y N N 12.845 -22.961 -19.032 2.802  -1.981 0.092  C27  G4G 31 
G4G N28  N28  N 0 1 N N N 11.998 -18.570 -15.676 -1.994 1.048  -0.605 N28  G4G 32 
G4G C29  C29  C 0 1 Y N N 14.310 -21.918 -14.228 -0.902 5.194  0.477  C29  G4G 33 
G4G C30  C30  C 0 1 Y N N 16.295 -20.776 -15.176 0.202  4.840  -1.618 C30  G4G 34 
G4G C31  C31  C 0 1 Y N N 15.675 -21.954 -14.610 0.067  5.552  -0.441 C31  G4G 35 
G4G N32  N32  N 0 1 N N N 11.647 -20.672 -18.613 0.877  -0.033 0.361  N32  G4G 36 
G4G C33  C33  C 0 1 N N N 11.155 -20.127 -19.895 1.117  0.697  1.608  C33  G4G 37 
G4G C34  C34  C 0 1 Y N N 9.886  -19.325 -19.837 2.368  1.526  1.472  C34  G4G 38 
G4G C35  C35  C 0 1 Y N N 8.895  -19.616 -18.878 3.573  1.043  1.947  C35  G4G 39 
G4G C36  C36  C 0 1 Y N N 7.754  -18.809 -18.905 4.721  1.803  1.822  C36  G4G 40 
G4G C37  C37  C 0 1 Y N N 7.582  -17.795 -19.872 4.664  3.046  1.221  C37  G4G 41 
G4G C38  C38  C 0 1 Y N N 9.770  -18.263 -20.757 2.312  2.767  0.866  C38  G4G 42 
G4G C39  C39  C 0 1 Y N N 8.584  -17.507 -20.832 3.459  3.530  0.744  C39  G4G 43 
G4G O40  O40  O 0 1 N N N 10.281 -22.711 -19.180 0.748  -2.161 1.603  O40  G4G 44 
G4G O41  O41  O 0 1 N N N 11.167 -19.058 -13.373 -1.549 -0.231 1.459  O41  G4G 45 
G4G H1   H1   H 0 1 N N N 9.090  -14.300 -13.927 -4.711 -3.683 -0.001 H1   G4G 46 
G4G HN21 1HN2 H 0 0 N N N 4.795  -13.839 -15.420 -9.326 -3.020 -0.163 HN21 G4G 47 
G4G HN2A 2HN2 H 0 0 N N N 5.049  -15.552 -15.772 -8.685 -1.498 0.146  HN2A G4G 48 
G4G H2   H2   H 0 1 N N N 14.392 -23.656 -22.006 5.654  -2.213 1.880  H2   G4G 49 
G4G HN11 1HN1 H 0 0 N N N 16.881 -25.612 -19.064 8.391  -3.122 -1.787 HN11 G4G 50 
G4G HN12 2HN1 H 0 0 N N N 18.170 -25.673 -20.263 6.849  -2.958 -2.434 HN12 G4G 51 
G4G H3   H3   H 0 1 N N N 6.291  -17.011 -15.871 -7.318 -0.306 0.440  H3   G4G 52 
G4G H5   H5   H 0 1 N N N 15.903 -24.096 -17.967 5.040  -2.656 -2.342 H5   G4G 53 
G4G H71  1H7  H 0 1 N N N 13.833 -17.535 -15.380 -3.517 2.467  -0.857 H71  G4G 54 
G4G H72  2H7  H 0 1 N N N 12.961 -17.999 -13.870 -2.583 2.093  -2.325 H72  G4G 55 
G4G H13  H13  H 0 1 N N N 12.436 -20.788 -13.878 -2.498 3.846  0.933  H13  G4G 56 
G4G H14  H14  H 0 1 N N N 15.810 -18.742 -15.718 -0.531 3.215  -2.799 H14  G4G 57 
G4G H17  H17  H 0 1 N N N 10.828 -16.093 -13.904 -2.770 -2.218 0.370  H17  G4G 58 
G4G H18  H18  H 0 1 N N N 12.170 -22.917 -21.082 3.250  -1.784 2.173  H18  G4G 59 
G4G H19  H19  H 0 1 N N N 8.071  -18.754 -15.907 -5.364 1.140  0.814  H19  G4G 60 
G4G H20  H20  H 0 1 N N N 13.715 -23.235 -17.060 2.638  -2.229 -2.026 H20  G4G 61 
G4G H211 1H21 H 0 0 N N N 12.708 -16.638 -17.206 -1.135 1.606  -2.978 H211 G4G 62 
G4G H212 2H21 H 0 0 N N N 11.968 -17.119 -18.742 -1.663 -0.070 -3.321 H212 G4G 63 
G4G HN22 HN22 H 0 0 N N N 14.046 -17.765 -19.244 0.751  0.815  -3.962 HN22 G4G 64 
G4G H23  H23  H 0 1 N N N 10.710 -18.508 -17.385 -1.119 -0.815 -1.093 H23  G4G 65 
G4G H24  H24  H 0 1 N N N 12.622 -20.633 -16.739 0.490  1.767  -0.674 H24  G4G 66 
G4G H251 1H25 H 0 0 N N N 13.833 -19.916 -19.335 1.799  -0.672 -1.868 H251 G4G 67 
G4G H252 2H25 H 0 0 N N N 14.677 -19.936 -17.767 2.091  1.054  -2.222 H252 G4G 68 
G4G H29  H29  H 0 1 N N N 13.874 -22.848 -13.894 -1.005 5.748  1.398  H29  G4G 69 
G4G H30  H30  H 0 1 N N N 17.323 -20.753 -15.506 0.962  5.117  -2.333 H30  G4G 70 
G4G H31  H31  H 0 1 N N N 16.250 -22.859 -14.479 0.722  6.386  -0.237 H31  G4G 71 
G4G H331 1H33 H 0 0 N N N 11.940 -19.466 -20.291 0.270  1.350  1.817  H331 G4G 72 
G4G H332 2H33 H 0 0 N N N 10.924 -21.002 -20.520 1.239  -0.013 2.427  H332 G4G 73 
G4G H35  H35  H 0 1 N N N 9.011  -20.417 -18.163 3.618  0.071  2.417  H35  G4G 74 
G4G H36  H36  H 0 1 N N N 6.983  -18.966 -18.166 5.662  1.426  2.194  H36  G4G 75 
G4G H37  H37  H 0 1 N N N 6.665  -17.225 -19.880 5.560  3.641  1.123  H37  G4G 76 
G4G H38  H38  H 0 1 N N N 10.598 -18.027 -21.410 1.372  3.143  0.491  H38  G4G 77 
G4G H39  H39  H 0 1 N N N 8.445  -16.745 -21.584 3.415  4.501  0.275  H39  G4G 78 
# 
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 
G4G C1  C4   DOUB Y N 1  
G4G C1  C17  SING Y N 2  
G4G C1  H1   SING N N 3  
G4G O2  C8   DOUB N N 4  
G4G N2  C9   SING N N 5  
G4G N2  HN21 SING N N 6  
G4G N2  HN2A SING N N 7  
G4G C2  C18  DOUB Y N 8  
G4G C2  C6   SING Y N 9  
G4G C2  H2   SING N N 10 
G4G O1  C9   DOUB N N 11 
G4G N1  C8   SING N N 12 
G4G N1  HN11 SING N N 13 
G4G N1  HN12 SING N N 14 
G4G C3  C19  DOUB Y N 15 
G4G C3  C4   SING Y N 16 
G4G C3  H3   SING N N 17 
G4G C4  C9   SING N N 18 
G4G C5  C6   DOUB Y N 19 
G4G C5  C20  SING Y N 20 
G4G C5  H5   SING N N 21 
G4G C6  C8   SING N N 22 
G4G C7  N28  SING N N 23 
G4G C7  C12  SING N N 24 
G4G C7  H71  SING N N 25 
G4G C7  H72  SING N N 26 
G4G S8  N28  SING N N 27 
G4G S8  O10  DOUB N N 28 
G4G S8  C26  SING N N 29 
G4G S8  O41  DOUB N N 30 
G4G S9  O40  DOUB N N 31 
G4G S9  C27  SING N N 32 
G4G S9  N32  SING N N 33 
G4G S9  O11  DOUB N N 34 
G4G C12 C14  SING Y N 35 
G4G C12 C13  DOUB Y N 36 
G4G C13 C29  SING Y N 37 
G4G C13 H13  SING N N 38 
G4G C14 C30  DOUB Y N 39 
G4G C14 H14  SING N N 40 
G4G C17 C26  DOUB Y N 41 
G4G C17 H17  SING N N 42 
G4G C18 C27  SING Y N 43 
G4G C18 H18  SING N N 44 
G4G C19 C26  SING Y N 45 
G4G C19 H19  SING N N 46 
G4G C20 C27  DOUB Y N 47 
G4G C20 H20  SING N N 48 
G4G C21 N22  SING N N 49 
G4G C21 C23  SING N N 50 
G4G C21 H211 SING N N 51 
G4G C21 H212 SING N N 52 
G4G N22 C25  SING N N 53 
G4G N22 HN22 SING N N 54 
G4G C23 C24  SING N N 55 
G4G C23 N28  SING N N 56 
G4G C23 H23  SING N N 57 
G4G C24 N32  SING N N 58 
G4G C24 C25  SING N N 59 
G4G C24 H24  SING N N 60 
G4G C25 H251 SING N N 61 
G4G C25 H252 SING N N 62 
G4G C29 C31  DOUB Y N 63 
G4G C29 H29  SING N N 64 
G4G C30 C31  SING Y N 65 
G4G C30 H30  SING N N 66 
G4G C31 H31  SING N N 67 
G4G N32 C33  SING N N 68 
G4G C33 C34  SING N N 69 
G4G C33 H331 SING N N 70 
G4G C33 H332 SING N N 71 
G4G C34 C38  SING Y N 72 
G4G C34 C35  DOUB Y N 73 
G4G C35 C36  SING Y N 74 
G4G C35 H35  SING N N 75 
G4G C36 C37  DOUB Y N 76 
G4G C36 H36  SING N N 77 
G4G C37 C39  SING Y N 78 
G4G C37 H37  SING N N 79 
G4G C38 C39  DOUB Y N 80 
G4G C38 H38  SING N N 81 
G4G C39 H39  SING N N 82 
# 
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 
G4G SMILES           ACDLabs              10.04 O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)c2ccc(C(=O)N)cc2)CNC3)Cc4ccccc4)c5ccc(C(=O)N)cc5 
G4G InChI            InChI                1.02b 
InChI=1/C32H33N5O6S2/c33-31(38)25-11-15-27(16-12-25)44(40,41)36(21-23-7-3-1-4-8-23)29-19-35-20-30(29)37(22-24-9-5-2-6-10-24)45(42,43)28-17-13-26(14-18-28)32(34)39/h1-18,29-30,35H,19-22H2,(H2,33,38)(H2,34,39)/t29-,30-/m0/s1/f/h33-34H2 
G4G InChIKey         InChI                1.02b SSQKDDJMCKLBOH-VDDYDPDMDC 
G4G SMILES_CANONICAL CACTVS               3.341 NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[C@H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5ccc(cc5)C(N)=O 
G4G SMILES           CACTVS               3.341 NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[CH]3CNC[CH]3N(Cc4ccccc4)[S](=O)(=O)c5ccc(cc5)C(N)=O 
G4G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)N 
G4G SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CN(C2CNCC2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)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 
G4G "SYSTEMATIC NAME" ACDLabs              10.04 "4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis(benzylsulfamoyl)]dibenzamide"                                                  
G4G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[[(3S,4S)-4-[(4-aminocarbonylphenyl)sulfonyl-(phenylmethyl)amino]pyrrolidin-3-yl]-(phenylmethyl)sulfamoyl]benzamide 
# 
