data_QN1
# 
_chem_comp.id                                    QN1 
_chem_comp.name                                  "4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis({[4-(trifluoromethyl)benzyl]imino}sulfonyl)]dibenzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H31 F6 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                     2007-08-03 
_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                        783.760 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QN1 
_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        2QNN 
_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 
QN1 N1   N1   N 0 1 N N N 5.465  -14.795 -15.711 1.342  6.712  1.876  N1   QN1 1  
QN1 C8   C8   C 0 1 N N N 6.687  -14.480 -15.226 1.682  5.844  0.904  C8   QN1 2  
QN1 C6   C6   C 0 1 Y N N 7.703  -15.587 -15.166 0.676  4.902  0.368  C6   QN1 3  
QN1 C2   C2   C 0 1 Y N N 8.919  -15.336 -14.512 1.025  4.001  -0.639 C2   QN1 4  
QN1 C18  C18  C 0 1 Y N N 9.870  -16.358 -14.434 0.082  3.125  -1.134 C18  QN1 5  
QN1 C27  C27  C 0 1 Y N N 9.559  -17.618 -14.924 -1.209 3.138  -0.635 C27  QN1 6  
QN1 C20  C20  C 0 1 Y N N 8.365  -17.891 -15.618 -1.561 4.029  0.363  C20  QN1 7  
QN1 C5   C5   C 0 1 Y N N 7.434  -16.852 -15.702 -0.626 4.906  0.872  C5   QN1 8  
QN1 S9   S9   S 0 1 N N N 10.712 -18.905 -14.796 -2.408 2.016  -1.273 S9   QN1 9  
QN1 O40  O40  O 0 1 N N N 11.078 -18.959 -13.384 -3.662 2.678  -1.190 O40  QN1 10 
QN1 O11  O11  O 0 1 N N N 10.095 -20.077 -15.422 -1.875 1.508  -2.489 O11  QN1 11 
QN1 N32  N32  N 0 1 N N N 12.146 -18.545 -15.662 -2.486 0.734  -0.227 N32  QN1 12 
QN1 C33  C33  C 0 1 N N N 13.374 -18.247 -14.917 -3.303 0.828  0.985  C33  QN1 13 
QN1 C34  C34  C 0 1 Y N N 14.173 -19.553 -14.658 -4.629 0.150  0.751  C34  QN1 14 
QN1 C38  C38  C 0 1 Y N N 15.520 -19.624 -15.074 -5.673 0.854  0.180  C38  QN1 15 
QN1 C39  C39  C 0 1 Y N N 16.297 -20.769 -14.845 -6.889 0.232  -0.035 C39  QN1 16 
QN1 C37  C37  C 0 1 Y N N 15.706 -21.897 -14.237 -7.061 -1.093 0.319  C37  QN1 17 
QN1 C10  C10  C 0 1 N N N 16.562 -23.142 -13.974 -8.386 -1.770 0.085  C10  QN1 18 
QN1 F6   F6   F 0 1 N N N 16.065 -24.271 -14.529 -8.581 -2.761 1.053  F6   QN1 19 
QN1 F5   F5   F 0 1 N N N 17.831 -22.920 -14.437 -9.414 -0.825 0.171  F5   QN1 20 
QN1 F4   F4   F 0 1 N N N 16.689 -23.294 -12.631 -8.394 -2.353 -1.187 F4   QN1 21 
QN1 C36  C36  C 0 1 Y N N 14.373 -21.836 -13.825 -6.016 -1.796 0.889  C36  QN1 22 
QN1 C35  C35  C 0 1 Y N N 13.604 -20.682 -14.063 -4.799 -1.176 1.101  C35  QN1 23 
QN1 C24  C24  C 0 1 N N S 12.020 -18.695 -17.122 -1.737 -0.492 -0.513 C24  QN1 24 
QN1 C25  C25  C 0 1 N N N 12.782 -17.602 -17.896 -2.093 -1.020 -1.915 C25  QN1 25 
QN1 N22  N22  N 0 1 N N N 14.130 -18.167 -18.200 -0.851 -0.991 -2.717 N22  QN1 26 
QN1 C21  C21  C 0 1 N N N 14.050 -19.620 -18.223 0.264  -1.081 -1.741 C21  QN1 27 
QN1 C23  C23  C 0 1 N N S 12.726 -20.029 -17.539 -0.221 -0.196 -0.563 C23  QN1 28 
QN1 N28  N28  N 0 1 N N N 11.944 -20.845 -18.443 0.430  -0.594 0.687  N28  QN1 29 
QN1 C7   C7   C 0 1 N N N 11.465 -20.415 -19.745 1.135  0.403  1.496  C7   QN1 30 
QN1 C12  C12  C 0 1 Y N N 10.187 -19.640 -19.840 2.541  0.568  0.977  C12  QN1 31 
QN1 C14  C14  C 0 1 Y N N 10.135 -18.643 -20.818 3.583  -0.113 1.578  C14  QN1 32 
QN1 C30  C30  C 0 1 Y N N 8.973  -17.915 -21.001 4.872  0.038  1.102  C30  QN1 33 
QN1 C31  C31  C 0 1 Y N N 7.879  -18.121 -20.180 5.119  0.870  0.026  C31  QN1 34 
QN1 C11  C11  C 0 1 N N N 6.621  -17.257 -20.429 6.524  1.035  -0.492 C11  QN1 35 
QN1 F3   F3   F 0 1 N N N 7.057  -16.021 -20.873 6.672  2.314  -1.040 F3   QN1 36 
QN1 F2   F2   F 0 1 N N N 5.984  -17.830 -21.472 7.432  0.871  0.560  F2   QN1 37 
QN1 F1   F1   F 0 1 N N N 5.909  -17.062 -19.322 6.774  0.074  -1.477 F1   QN1 38 
QN1 C29  C29  C 0 1 Y N N 7.946  -19.088 -19.175 4.076  1.550  -0.575 C29  QN1 39 
QN1 C13  C13  C 0 1 Y N N 9.103  -19.828 -18.986 2.786  1.395  -0.102 C13  QN1 40 
QN1 S8   S8   S 0 1 N N N 11.753 -22.455 -18.080 0.369  -2.172 1.186  S8   QN1 41 
QN1 C26  C26  C 0 1 Y N N 13.254 -23.146 -18.723 1.882  -2.932 0.701  C26  QN1 42 
QN1 C17  C17  C 0 1 Y N N 13.333 -23.413 -20.092 1.994  -3.503 -0.555 C17  QN1 43 
QN1 C1   C1   C 0 1 Y N N 14.512 -23.952 -20.635 3.176  -4.100 -0.942 C1   QN1 44 
QN1 C4   C4   C 0 1 Y N N 15.561 -24.239 -19.768 4.261  -4.126 -0.064 C4   QN1 45 
QN1 C9   C9   C 0 1 N N N 16.853 -24.789 -20.368 5.531  -4.763 -0.472 C9   QN1 46 
QN1 O1   O1   O 0 1 N N N 17.147 -24.469 -21.511 5.633  -5.265 -1.574 O1   QN1 47 
QN1 N2   N2   N 0 1 N N N 17.664 -25.597 -19.698 6.577  -4.787 0.378  N2   QN1 48 
QN1 C3   C3   C 0 1 Y N N 15.481 -23.947 -18.413 4.141  -3.548 1.201  C3   QN1 49 
QN1 C19  C19  C 0 1 Y N N 14.305 -23.412 -17.835 2.955  -2.950 1.574  C19  QN1 50 
QN1 O41  O41  O 0 1 N N N 10.658 -22.963 -18.891 0.372  -2.144 2.607  O41  QN1 51 
QN1 O10  O10  O 0 1 N N N 11.731 -22.669 -16.641 -0.656 -2.795 0.424  O10  QN1 52 
QN1 O2   O2   O 0 1 N N N 6.975  -13.356 -14.840 2.816  5.834  0.467  O2   QN1 53 
QN1 HN11 1HN1 H 0 0 N N N 5.475  -15.766 -15.951 0.436  6.720  2.225  HN11 QN1 54 
QN1 HN12 2HN1 H 0 0 N N N 4.691  -14.170 -15.811 2.003  7.327  2.230  HN12 QN1 55 
QN1 H2   H2   H 0 1 N N N 9.117  -14.368 -14.076 2.032  3.990  -1.030 H2   QN1 56 
QN1 H18  H18  H 0 1 N N N 10.839 -16.168 -13.996 0.351  2.427  -1.914 H18  QN1 57 
QN1 H20  H20  H 0 1 N N N 8.177  -18.857 -16.064 -2.570 4.034  0.749  H20  QN1 58 
QN1 H5   H5   H 0 1 N N N 6.487  -17.029 -16.191 -0.902 5.600  1.651  H5   QN1 59 
QN1 H331 1H33 H 0 0 N N N 13.994 -17.553 -15.503 -2.786 0.338  1.811  H331 QN1 60 
QN1 H332 2H33 H 0 0 N N N 13.108 -17.791 -13.952 -3.470 1.876  1.232  H332 QN1 61 
QN1 H38  H38  H 0 1 N N N 15.962 -18.778 -15.580 -5.539 1.889  -0.097 H38  QN1 62 
QN1 H39  H39  H 0 1 N N N 17.338 -20.787 -15.131 -7.705 0.782  -0.481 H39  QN1 63 
QN1 H36  H36  H 0 1 N N N 13.929 -22.681 -13.320 -6.150 -2.832 1.166  H36  QN1 64 
QN1 H35  H35  H 0 1 N N N 12.561 -20.669 -13.782 -3.982 -1.727 1.542  H35  QN1 65 
QN1 H24  H24  H 0 1 N N N 10.946 -18.652 -17.354 -1.950 -1.249 0.242  H24  QN1 66 
QN1 H251 1H25 H 0 0 N N N 12.874 -16.690 -17.287 -2.465 -2.042 -1.843 H251 QN1 67 
QN1 H252 2H25 H 0 0 N N N 12.250 -17.322 -18.817 -2.849 -0.382 -2.372 H252 QN1 68 
QN1 HN22 HN22 H 0 0 N N N 14.779 -17.879 -17.496 -0.790 -0.142 -3.259 HN22 QN1 69 
QN1 H211 1H21 H 0 0 N N N 14.066 -19.982 -19.261 0.407  -2.111 -1.413 H211 QN1 70 
QN1 H212 2H21 H 0 0 N N N 14.908 -20.060 -17.694 1.184  -0.682 -2.169 H212 QN1 71 
QN1 H23  H23  H 0 1 N N N 12.877 -20.648 -16.642 -0.042 0.858  -0.774 H23  QN1 72 
QN1 H71  1H7  H 0 1 N N N 11.315 -21.331 -20.336 0.611  1.357  1.435  H71  QN1 73 
QN1 H72  2H7  H 0 1 N N N 12.232 -19.705 -20.089 1.168  0.072  2.534  H72  QN1 74 
QN1 H14  H14  H 0 1 N N N 11.001 -18.441 -21.430 3.391  -0.763 2.419  H14  QN1 75 
QN1 H30  H30  H 0 1 N N N 8.920  -17.180 -21.791 5.687  -0.493 1.572  H30  QN1 76 
QN1 H29  H29  H 0 1 N N N 7.090  -19.261 -18.540 4.269  2.200  -1.416 H29  QN1 77 
QN1 H13  H13  H 0 1 N N N 9.163  -20.546 -18.181 1.971  1.923  -0.574 H13  QN1 78 
QN1 H17  H17  H 0 1 N N N 12.489 -23.205 -20.733 1.154  -3.483 -1.233 H17  QN1 79 
QN1 H1   H1   H 0 1 N N N 14.601 -24.138 -21.695 3.262  -4.545 -1.921 H1   QN1 80 
QN1 HN21 1HN2 H 0 0 N N N 18.446 -25.835 -20.275 6.496  -4.386 1.258  HN21 QN1 81 
QN1 HN2A 2HN2 H 0 0 N N N 17.517 -25.918 -18.762 7.410  -5.205 0.111  HN2A QN1 82 
QN1 H3   H3   H 0 1 N N N 16.339 -24.133 -17.784 4.977  -3.565 1.885  H3   QN1 83 
QN1 H19  H19  H 0 1 N N N 14.223 -23.221 -16.775 2.863  -2.499 2.550  H19  QN1 84 
# 
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 
QN1 O1  C9   DOUB N N 1  
QN1 F2  C11  SING N N 2  
QN1 C30 C14  DOUB N N 3  
QN1 C30 C31  SING N N 4  
QN1 F3  C11  SING N N 5  
QN1 C14 C12  SING Y N 6  
QN1 C1  C17  DOUB Y N 7  
QN1 C1  C4   SING N N 8  
QN1 C11 C31  SING N N 9  
QN1 C11 F1   SING N N 10 
QN1 C9  C4   SING Y N 11 
QN1 C9  N2   SING Y N 12 
QN1 C31 C29  DOUB N N 13 
QN1 C17 C26  SING Y N 14 
QN1 C12 C7   SING Y N 15 
QN1 C12 C13  DOUB N N 16 
QN1 C4  C3   DOUB N N 17 
QN1 C7  N28  SING N N 18 
QN1 C29 C13  SING N N 19 
QN1 O41 S8   DOUB N N 20 
QN1 C26 S8   SING N N 21 
QN1 C26 C19  DOUB N N 22 
QN1 N28 S8   SING N N 23 
QN1 N28 C23  SING Y N 24 
QN1 C3  C19  SING Y N 25 
QN1 C21 N22  SING Y N 26 
QN1 C21 C23  SING N N 27 
QN1 N22 C25  SING Y N 28 
QN1 S8  O10  DOUB N N 29 
QN1 C25 C24  SING N N 30 
QN1 C23 C24  SING Y N 31 
QN1 C24 N32  SING N N 32 
QN1 N1  C8   SING N N 33 
QN1 C5  C20  DOUB N N 34 
QN1 C5  C6   SING N N 35 
QN1 N32 C33  SING Y N 36 
QN1 N32 S9   SING N N 37 
QN1 C20 C27  SING N N 38 
QN1 O11 S9   DOUB N N 39 
QN1 C8  C6   SING N N 40 
QN1 C8  O2   DOUB N N 41 
QN1 C6  C2   DOUB N N 42 
QN1 C38 C39  DOUB N N 43 
QN1 C38 C34  SING N N 44 
QN1 C27 S9   SING N N 45 
QN1 C27 C18  DOUB N N 46 
QN1 C33 C34  SING N N 47 
QN1 C39 C37  SING N N 48 
QN1 S9  O40  DOUB N N 49 
QN1 C34 C35  DOUB N N 50 
QN1 F6  C10  SING N N 51 
QN1 C2  C18  SING N N 52 
QN1 F5  C10  SING N N 53 
QN1 C37 C10  SING N N 54 
QN1 C37 C36  DOUB N N 55 
QN1 C35 C36  SING N N 56 
QN1 C10 F4   SING Y N 57 
QN1 N1  HN11 SING Y N 58 
QN1 N1  HN12 SING N N 59 
QN1 C2  H2   SING Y N 60 
QN1 C18 H18  SING Y N 61 
QN1 C20 H20  SING N N 62 
QN1 C5  H5   SING Y N 63 
QN1 C33 H331 SING N N 64 
QN1 C33 H332 SING N N 65 
QN1 C38 H38  SING N N 66 
QN1 C39 H39  SING N N 67 
QN1 C36 H36  SING Y N 68 
QN1 C35 H35  SING N N 69 
QN1 C24 H24  SING N N 70 
QN1 C25 H251 SING N N 71 
QN1 C25 H252 SING N N 72 
QN1 N22 HN22 SING Y N 73 
QN1 C21 H211 SING Y N 74 
QN1 C21 H212 SING N N 75 
QN1 C23 H23  SING Y N 76 
QN1 C7  H71  SING Y N 77 
QN1 C7  H72  SING N N 78 
QN1 C14 H14  SING Y N 79 
QN1 C30 H30  SING N N 80 
QN1 C29 H29  SING N N 81 
QN1 C13 H13  SING N N 82 
QN1 C17 H17  SING N N 83 
QN1 C1  H1   SING N N 84 
QN1 N2  HN21 SING Y N 85 
QN1 N2  HN2A SING N N 86 
QN1 C3  H3   SING N N 87 
QN1 C19 H19  SING N N 88 
# 
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 
QN1 SMILES           ACDLabs              10.04 O=S(=O)(N(C3C(N(Cc1ccc(cc1)C(F)(F)F)S(=O)(=O)c2ccc(C(=O)N)cc2)CNC3)Cc4ccc(cc4)C(F)(F)F)c5ccc(C(=O)N)cc5 
QN1 InChI            InChI                1.02b 
;InChI=1/C34H31F6N5O6S2/c35-33(36,37)25-9-1-21(2-10-25)19-44(52(48,49)27-13-5-23(6-14-27)31(41)46)29-17-43-18-30(29)45(20-22-3-11-26(12-4-22)34(38,39)40)53(50,51)28-15-7-24(8-16-28)32(42)47/h1-16,29-30,43H,17-20H2,(H2,41,46)(H2,42,47)/t29-,30-/m0/s1/f/h41-42H2
;
QN1 InChIKey         InChI                1.02b QVMBQAVVCRRZFT-IOYXJNENDH 
QN1 SMILES_CANONICAL CACTVS               3.341 NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[C@H]3CNC[C@@H]3N(Cc4ccc(cc4)C(F)(F)F)[S](=O)(=O)c5ccc(cc5)C(N)=O 
QN1 SMILES           CACTVS               3.341 NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[CH]3CNC[CH]3N(Cc4ccc(cc4)C(F)(F)F)[S](=O)(=O)c5ccc(cc5)C(N)=O 
QN1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CN([C@H]2CNC[C@@H]2N(Cc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)N)C(F)(F)F 
QN1 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CN(C2CNCC2N(Cc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)N)C(F)(F)F 
# 
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 
QN1 "SYSTEMATIC NAME" ACDLabs              10.04 "4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis{[4-(trifluoromethyl)benzyl]sulfamoyl}]dibenzamide"                                                                       
QN1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[[(3S,4S)-4-[(4-aminocarbonylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzamide 
# 
