data_QN2
# 
_chem_comp.id                                    QN2 
_chem_comp.name                                  "N,N'-(3S,4S)-pyrrolidine-3,4-diylbis[N-(4-iodobenzyl)benzenesulfonamide]" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H29 I2 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                     2007-08-03 
_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                        813.508 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QN2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2QNP 
_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 
QN2 C1   C1   C 0 1 Y N N 15.303 19.202 -1.737 0.875  6.061  0.075  C1   QN2 1  
QN2 C17  C17  C 0 1 Y N N 16.341 19.669 -2.548 1.715  4.985  -0.144 C17  QN2 2  
QN2 C26  C26  C 0 1 Y N N 16.122 19.958 -3.885 1.418  4.067  -1.134 C26  QN2 3  
QN2 C19  C19  C 0 1 Y N N 14.896 19.751 -4.526 0.280  4.223  -1.903 C19  QN2 4  
QN2 C3   C3   C 0 1 Y N N 13.871 19.218 -3.712 -0.561 5.299  -1.683 C3   QN2 5  
QN2 C4   C4   C 0 1 Y N N 14.077 18.963 -2.367 -0.266 6.214  -0.691 C4   QN2 6  
QN2 S8   S8   S 0 1 N N N 17.469 20.626 -4.843 2.489  2.697  -1.414 S8   QN2 7  
QN2 N28  N28  N 0 1 N N N 17.199 22.304 -4.515 1.964  1.458  -0.449 N28  QN2 8  
QN2 C7   C7   C 0 1 N N N 17.668 22.869 -3.270 2.592  1.228  0.855  C7   QN2 9  
QN2 C12  C12  C 0 1 Y N N 19.047 23.488 -3.195 3.730  0.252  0.699  C12  QN2 10 
QN2 C14  C14  C 0 1 Y N N 19.221 24.481 -2.218 4.938  0.677  0.179  C14  QN2 11 
QN2 C30  C30  C 0 1 Y N N 20.466 25.055 -1.987 5.982  -0.218 0.036  C30  QN2 12 
QN2 C31  C31  C 0 1 Y N N 21.484 24.772 -2.885 5.817  -1.538 0.413  C31  QN2 13 
QN2 I2   I2   I 0 1 N N N 23.348 25.555 -2.539 7.399  -2.895 0.197  I2   QN2 14 
QN2 C29  C29  C 0 1 Y N N 21.313 23.871 -3.923 4.608  -1.963 0.934  C29  QN2 15 
QN2 C13  C13  C 0 1 Y N N 20.089 23.209 -4.066 3.567  -1.066 1.082  C13  QN2 16 
QN2 C23  C23  C 0 1 N N S 16.412 23.093 -5.452 0.871  0.592  -0.898 C23  QN2 17 
QN2 C24  C24  C 0 1 N N S 16.990 24.477 -5.864 -0.200 0.462  0.209  C24  QN2 18 
QN2 N32  N32  N 0 1 N N N 16.956 24.615 -7.322 -1.342 1.336  -0.069 N32  QN2 19 
QN2 S9   S9   S 0 1 N N N 18.403 24.424 -8.174 -1.808 2.469  1.045  S9   QN2 20 
QN2 O11  O11  O 0 1 N N N 19.146 23.375 -7.470 -2.632 3.398  0.353  O11  QN2 21 
QN2 C27  C27  C 0 1 Y N N 19.405 25.857 -8.236 -2.848 1.656  2.212  C27  QN2 22 
QN2 C18  C18  C 0 1 Y N N 20.735 25.723 -7.780 -2.289 0.916  3.237  C18  QN2 23 
QN2 C2   C2   C 0 1 Y N N 21.588 26.831 -7.814 -3.104 0.277  4.153  C2   QN2 24 
QN2 C6   C6   C 0 1 Y N N 21.127 28.070 -8.280 -4.479 0.379  4.043  C6   QN2 25 
QN2 C5   C5   C 0 1 Y N N 19.811 28.209 -8.744 -5.037 1.119  3.018  C5   QN2 26 
QN2 C20  C20  C 0 1 Y N N 18.984 27.080 -8.741 -4.222 1.763  2.106  C20  QN2 27 
QN2 O40  O40  O 0 1 N N N 18.094 24.131 -9.583 -0.633 2.847  1.749  O40  QN2 28 
QN2 C33  C33  C 0 1 N N N 15.699 24.822 -8.066 -2.071 1.209  -1.333 C33  QN2 29 
QN2 C34  C34  C 0 1 Y N N 14.915 23.511 -8.348 -3.175 0.194  -1.176 C34  QN2 30 
QN2 C38  C38  C 0 1 Y N N 13.589 23.383 -7.905 -4.361 0.552  -0.563 C38  QN2 31 
QN2 C39  C39  C 0 1 Y N N 12.826 22.229 -8.145 -5.373 -0.378 -0.418 C39  QN2 32 
QN2 C37  C37  C 0 1 Y N N 13.413 21.177 -8.856 -5.199 -1.667 -0.888 C37  QN2 33 
QN2 I1   I1   I 0 1 N N N 12.404 19.405 -9.207 -6.733 -3.077 -0.670 I1   QN2 34 
QN2 C36  C36  C 0 1 Y N N 14.759 21.258 -9.225 -4.013 -2.025 -1.502 C36  QN2 35 
QN2 C35  C35  C 0 1 Y N N 15.495 22.420 -9.022 -3.003 -1.093 -1.651 C35  QN2 36 
QN2 C25  C25  C 0 1 N N N 16.189 25.441 -4.975 -0.615 -1.028 0.116  C25  QN2 37 
QN2 N22  N22  N 0 1 N N N 14.843 24.837 -4.828 0.665  -1.719 -0.183 N22  QN2 38 
QN2 C21  C21  C 0 1 N N N 15.026 23.388 -4.786 1.386  -0.841 -1.130 C21  QN2 39 
QN2 O41  O41  O 0 1 N N N 18.670 20.209 -4.156 2.268  2.282  -2.755 O41  QN2 40 
QN2 O10  O10  O 0 1 N N N 17.228 20.350 -6.226 3.766  3.077  -0.919 O10  QN2 41 
QN2 H1   H1   H 0 1 N N N 15.440 19.034 -0.679 1.107  6.779  0.848  H1   QN2 42 
QN2 H17  H17  H 0 1 N N N 17.326 19.806 -2.127 2.604  4.863  0.457  H17  QN2 43 
QN2 H19  H19  H 0 1 N N N 14.743 19.982 -5.570 0.048  3.506  -2.677 H19  QN2 44 
QN2 H3   H3   H 0 1 N N N 12.906 19.005 -4.149 -1.449 5.421  -2.285 H3   QN2 45 
QN2 H4   H4   H 0 1 N N N 13.261 18.565 -1.782 -0.923 7.054  -0.519 H4   QN2 46 
QN2 H71  1H7  H 0 1 N N N 16.959 23.669 -3.011 2.974  2.171  1.246  H71  QN2 47 
QN2 H72  2H7  H 0 1 N N N 17.735 22.000 -2.598 1.855  0.820  1.546  H72  QN2 48 
QN2 H14  H14  H 0 1 N N N 18.372 24.805 -1.635 5.067  1.708  -0.116 H14  QN2 49 
QN2 H30  H30  H 0 1 N N N 20.635 25.699 -1.137 6.925  0.113  -0.371 H30  QN2 50 
QN2 H29  H29  H 0 1 N N N 22.119 23.681 -4.617 4.479  -2.994 1.229  H29  QN2 51 
QN2 H13  H13  H 0 1 N N N 19.956 22.482 -4.853 2.623  -1.397 1.489  H13  QN2 52 
QN2 H23  H23  H 0 1 N N N 16.381 22.483 -6.367 0.427  0.987  -1.811 H23  QN2 53 
QN2 H24  H24  H 0 1 N N N 18.058 24.673 -5.687 0.227  0.683  1.187  H24  QN2 54 
QN2 H18  H18  H 0 1 N N N 21.090 24.773 -7.408 -1.215 0.836  3.322  H18  QN2 55 
QN2 H2   H2   H 0 1 N N N 22.610 26.731 -7.479 -2.668 -0.302 4.953  H2   QN2 56 
QN2 H6   H6   H 0 1 N N N 21.789 28.923 -8.282 -5.116 -0.120 4.758  H6   QN2 57 
QN2 H5   H5   H 0 1 N N N 19.445 29.163 -9.095 -6.111 1.203  2.936  H5   QN2 58 
QN2 H20  H20  H 0 1 N N N 17.986 27.163 -9.145 -4.658 2.341  1.306  H20  QN2 59 
QN2 H331 1H33 H 0 0 N N N 15.947 25.286 -9.032 -2.501 2.173  -1.604 H331 QN2 60 
QN2 H332 2H33 H 0 0 N N N 15.054 25.456 -7.440 -1.387 0.883  -2.116 H332 QN2 61 
QN2 H38  H38  H 0 1 N N N 13.140 24.201 -7.361 -4.496 1.559  -0.196 H38  QN2 62 
QN2 H39  H39  H 0 1 N N N 11.809 22.155 -7.789 -6.299 -0.098 0.062  H39  QN2 63 
QN2 H36  H36  H 0 1 N N N 15.237 20.401 -9.677 -3.878 -3.030 -1.873 H36  QN2 64 
QN2 H35  H35  H 0 1 N N N 16.511 22.485 -9.381 -2.077 -1.372 -2.131 H35  QN2 65 
QN2 H251 1H25 H 0 0 N N N 16.672 25.556 -3.993 -1.026 -1.373 1.065  H251 QN2 66 
QN2 H252 2H25 H 0 0 N N N 16.132 26.445 -5.421 -1.332 -1.178 -0.691 H252 QN2 67 
QN2 HN22 HN22 H 0 0 N N N 14.410 25.156 -3.985 1.203  -1.864 0.658  HN22 QN2 68 
QN2 H211 1H21 H 0 0 N N N 14.219 22.883 -5.337 1.177  -1.149 -2.155 H211 QN2 69 
QN2 H212 2H21 H 0 0 N N N 14.997 23.016 -3.751 2.457  -0.887 -0.936 H212 QN2 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 
QN2 O40 S9   DOUB N N 1  
QN2 C36 C35  DOUB Y N 2  
QN2 C36 C37  SING N N 3  
QN2 I1  C37  SING Y N 4  
QN2 C35 C34  SING Y N 5  
QN2 C37 C39  DOUB Y N 6  
QN2 C5  C20  DOUB N N 7  
QN2 C5  C6   SING Y N 8  
QN2 C20 C27  SING N N 9  
QN2 C34 C33  SING Y N 10 
QN2 C34 C38  DOUB N N 11 
QN2 C6  C2   DOUB N N 12 
QN2 C27 S9   SING N N 13 
QN2 C27 C18  DOUB N N 14 
QN2 S9  O11  DOUB N N 15 
QN2 S9  N32  SING N N 16 
QN2 C39 C38  SING N N 17 
QN2 C33 N32  SING N N 18 
QN2 C2  C18  SING Y N 19 
QN2 N32 C24  SING Y N 20 
QN2 O10 S8   DOUB N N 21 
QN2 C24 C23  SING N N 22 
QN2 C24 C25  SING N N 23 
QN2 C23 C21  SING Y N 24 
QN2 C23 N28  SING Y N 25 
QN2 C25 N22  SING N N 26 
QN2 S8  N28  SING Y N 27 
QN2 S8  O41  DOUB Y N 28 
QN2 S8  C26  SING N N 29 
QN2 N22 C21  SING N N 30 
QN2 C19 C26  DOUB N N 31 
QN2 C19 C3   SING N N 32 
QN2 N28 C7   SING N N 33 
QN2 C13 C29  DOUB N N 34 
QN2 C13 C12  SING N N 35 
QN2 C29 C31  SING N N 36 
QN2 C26 C17  SING N N 37 
QN2 C3  C4   DOUB N N 38 
QN2 C7  C12  SING N N 39 
QN2 C12 C14  DOUB Y N 40 
QN2 C31 I2   SING N N 41 
QN2 C31 C30  DOUB Y N 42 
QN2 C17 C1   DOUB N N 43 
QN2 C4  C1   SING Y N 44 
QN2 C14 C30  SING N N 45 
QN2 C1  H1   SING Y N 46 
QN2 C17 H17  SING Y N 47 
QN2 C19 H19  SING N N 48 
QN2 C3  H3   SING Y N 49 
QN2 C4  H4   SING N N 50 
QN2 C7  H71  SING N N 51 
QN2 C7  H72  SING N N 52 
QN2 C14 H14  SING N N 53 
QN2 C30 H30  SING N N 54 
QN2 C29 H29  SING N N 55 
QN2 C13 H13  SING Y N 56 
QN2 C23 H23  SING N N 57 
QN2 C24 H24  SING Y N 58 
QN2 C18 H18  SING N N 59 
QN2 C2  H2   SING Y N 60 
QN2 C6  H6   SING N N 61 
QN2 C5  H5   SING Y N 62 
QN2 C20 H20  SING Y N 63 
QN2 C33 H331 SING N N 64 
QN2 C33 H332 SING Y N 65 
QN2 C38 H38  SING N N 66 
QN2 C39 H39  SING N N 67 
QN2 C36 H36  SING N N 68 
QN2 C35 H35  SING N N 69 
QN2 C25 H251 SING N N 70 
QN2 C25 H252 SING N N 71 
QN2 N22 HN22 SING N N 72 
QN2 C21 H211 SING N N 73 
QN2 C21 H212 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 
QN2 SMILES           ACDLabs              10.04 O=S(=O)(N(C3C(N(Cc1ccc(I)cc1)S(=O)(=O)c2ccccc2)CNC3)Cc4ccc(I)cc4)c5ccccc5                                                                                                                       
QN2 InChI            InChI                1.02b InChI=1/C30H29I2N3O4S2/c31-25-15-11-23(12-16-25)21-34(40(36,37)27-7-3-1-4-8-27)29-19-33-20-30(29)35(22-24-13-17-26(32)18-14-24)41(38,39)28-9-5-2-6-10-28/h1-18,29-30,33H,19-22H2/t29-,30-/m0/s1 
QN2 InChIKey         InChI                1.02b ALNICVDMFYPVLU-KYJUHHDHBD                                                                                                                                                                       
QN2 SMILES_CANONICAL CACTVS               3.341 Ic1ccc(CN([C@H]2CNC[C@@H]2N(Cc3ccc(I)cc3)[S](=O)(=O)c4ccccc4)[S](=O)(=O)c5ccccc5)cc1                                                                                                            
QN2 SMILES           CACTVS               3.341 Ic1ccc(CN([CH]2CNC[CH]2N(Cc3ccc(I)cc3)[S](=O)(=O)c4ccccc4)[S](=O)(=O)c5ccccc5)cc1                                                                                                               
QN2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)S(=O)(=O)N(Cc2ccc(cc2)I)[C@H]3CNC[C@@H]3N(Cc4ccc(cc4)I)S(=O)(=O)c5ccccc5                                                                                                              
QN2 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)S(=O)(=O)N(Cc2ccc(cc2)I)C3CNCC3N(Cc4ccc(cc4)I)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 
QN2 "SYSTEMATIC NAME" ACDLabs              10.04 "N,N'-(3S,4S)-pyrrolidine-3,4-diylbis[N-(4-iodobenzyl)benzenesulfonamide]"                                           
QN2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(4-iodophenyl)methyl]-N-[(3S,4S)-4-[(4-iodophenyl)methyl-(phenylsulfonyl)amino]pyrrolidin-3-yl]benzenesulfonamide 
# 
