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 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 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 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" G0G InChI InChI 1.03 "InChI=1S/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 1.03 FEURULQIDNOEMF-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G0G "Create component" 2007-05-08 RCSB G0G "Modify descriptor" 2011-06-04 RCSB #