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 2011-06-04 _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 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" G4G InChI InChI 1.03 "InChI=1S/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" G4G InChIKey InChI 1.03 SSQKDDJMCKLBOH-KYJUHHDHSA-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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G4G "Create component" 2007-05-16 RCSB G4G "Modify descriptor" 2011-06-04 RCSB #