data_QTN
# 
_chem_comp.id                                    QTN 
_chem_comp.name                                  "(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-[[6-chloranyl-5-[4-[4-[[dimethyl(oxidanyl)-$l^{4}-sulfanyl]amino]phenyl]phenyl]-3~{H}-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H27 Cl N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-08-07 
_chem_comp.pdbx_modified_date                    2024-05-10 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        543.034 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QTN 
_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        7A07 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
QTN C1  C1  C  0 1 Y N N N N N -17.793 24.028 -3.573 -7.786  0.325  -0.744 C1  QTN 1  
QTN C2  C2  C  0 1 Y N N N N N -16.900 23.094 -3.018 -7.222  -0.891 -1.114 C2  QTN 2  
QTN C3  C3  C  0 1 Y N N N N N -16.150 23.390 -1.896 -5.861  -1.080 -1.014 C3  QTN 3  
QTN O4  O1  O  0 1 N N N N N N -12.971 24.125 9.113  8.503   1.643  -1.058 O4  QTN 4  
QTN C7  C4  C  0 1 Y N N N N N -15.443 24.957 -0.063 -3.583  -0.250 -0.434 C7  QTN 5  
QTN C8  C5  C  0 1 Y N N N N N -14.091 24.609 -0.005 -2.771  0.781  0.038  C8  QTN 6  
QTN C9  C6  C  0 1 Y N N N N N -13.316 24.927 1.094  -1.411  0.592  0.144  C9  QTN 7  
QTN C10 C7  C  0 1 Y N N N N N -13.856 25.613 2.180  -0.845  -0.630 -0.221 C10 QTN 8  
QTN C11 C8  C  0 1 Y N N N N N -15.205 25.971 2.120  -1.658  -1.661 -0.694 C11 QTN 9  
QTN C12 C9  C  0 1 Y N N N N N -15.981 25.651 1.018  -3.018  -1.472 -0.799 C12 QTN 10 
QTN C13 C10 C  0 1 Y N N N N N -13.017 25.956 3.361  0.618   -0.832 -0.108 C13 QTN 11 
QTN C14 C11 C  0 1 Y N N N N N -12.940 26.198 5.634  2.749   0.047  -0.262 C14 QTN 12 
QTN C15 C12 C  0 1 Y N N N N N -12.290 26.577 7.656  4.956   0.211  -0.210 C15 QTN 13 
QTN C16 C13 C  0 1 N N R N N N -13.397 26.493 9.769  7.288   -0.175 -0.005 C16 QTN 14 
QTN C19 C14 C  0 1 N N R N N N -12.500 23.397 11.314 10.679  1.170  -0.169 C19 QTN 15 
QTN C20 C15 C  0 1 N N N N N N -11.944 23.499 9.907  9.854   2.128  -1.048 C20 QTN 16 
QTN C21 C16 C  0 1 N N R N N N -13.734 24.997 9.956  8.545   0.226  -0.808 C21 QTN 17 
QTN C22 C17 C  0 1 Y N N N N N -11.595 26.566 5.631  3.318   -1.190 0.095  C22 QTN 18 
QTN C24 C18 C  0 1 Y N N N N N -11.665 26.324 3.260  1.113   -2.090 0.246  C24 QTN 19 
QTN S   S1  S  0 1 N N N N N N -19.648 22.658 -4.789 -10.039 1.269  0.474  S   QTN 20 
QTN C   C19 C  0 1 N N N N N N -20.710 22.819 -3.395 -11.583 1.097  -0.455 C   QTN 21 
QTN C25 C20 C  0 1 N N N N N N -20.645 23.062 -6.180 -9.503  -0.050 1.590  C25 QTN 22 
QTN N   N1  N  0 1 N N N N N N -18.564 23.727 -4.735 -9.165  0.512  -0.840 N   QTN 23 
QTN C6  C21 C  0 1 Y N N N N N -17.886 25.273 -2.933 -6.977  1.354  -0.273 C6  QTN 24 
QTN C5  C22 C  0 1 Y N N N N N -17.134 25.564 -1.809 -5.615  1.170  -0.173 C5  QTN 25 
QTN C4  C23 C  0 1 Y N N N N N -16.258 24.626 -1.261 -5.048  -0.050 -0.542 C4  QTN 26 
QTN N1  N2  N  0 1 Y N N N N N -13.655 25.896 4.547  1.438   0.182  -0.350 N1  QTN 27 
QTN C17 C24 C  0 1 N N N N N N -13.120 26.971 11.189 7.712   -0.048 1.470  C17 QTN 28 
QTN N2  N3  N  0 1 Y N N N N N -13.366 26.213 6.934  3.811   0.913  -0.448 N2  QTN 29 
QTN C18 C25 C  0 1 N N R N N N -13.342 24.679 11.407 9.682   0.067  0.249  C18 QTN 30 
QTN N3  N4  N  0 1 Y N N N N N -11.188 26.803 6.943  4.665   -1.024 0.109  N3  QTN 31 
QTN CL  CL1 CL 0 0 N N N N N N -10.846 26.402 1.725  0.022   -3.406 0.551  CL  QTN 32 
QTN O   O2  O  0 1 N N N N N N -19.320 21.250 -4.903 -10.868 1.987  1.720  O   QTN 33 
QTN O2  O3  O  0 1 N N N N N N -12.592 25.815 11.861 9.058   0.450  1.488  O2  QTN 34 
QTN C23 C26 C  0 1 Y N N N N N -10.938 26.632 4.400  2.477   -2.278 0.351  C23 QTN 35 
QTN O3  O4  O  0 1 N N N N N N -11.446 23.240 12.273 11.176  1.855  0.983  O3  QTN 36 
QTN O1  O5  O  0 1 N N N N N N -12.193 26.729 8.971  6.208   0.716  -0.291 O1  QTN 37 
QTN H1  H1  H  0 1 N N N N N N -16.798 22.123 -3.479 -7.853  -1.688 -1.479 H1  QTN 38 
QTN H2  H2  H  0 1 N N N N N N -15.468 22.650 -1.504 -5.424  -2.025 -1.301 H2  QTN 39 
QTN H3  H3  H  0 1 N N N N N N -13.643 24.082 -0.834 -3.208  1.727  0.320  H3  QTN 40 
QTN H4  H4  H  0 1 N N N N N N -12.275 24.639 1.111  -0.782  1.391  0.509  H4  QTN 41 
QTN H5  H5  H  0 1 N N N N N N -15.650 26.506 2.946  -1.220  -2.607 -0.976 H5  QTN 42 
QTN H6  H6  H  0 1 N N N N N N -17.020 25.944 0.997  -3.647  -2.271 -1.165 H6  QTN 43 
QTN H7  H7  H  0 1 N N N N N N -14.263 27.025 9.349  7.004   -1.202 -0.231 H7  QTN 44 
QTN H8  H8  H  0 1 N N N N N N -13.178 22.532 11.362 11.503  0.742  -0.740 H8  QTN 45 
QTN H9  H9  H  0 1 N N N N N N -11.715 22.497 9.514  10.252  2.135  -2.063 H9  QTN 46 
QTN H10 H10 H  0 1 N N N N N N -11.031 24.112 9.901  9.884   3.133  -0.629 H10 QTN 47 
QTN H11 H11 H  0 1 N N N N N N -14.814 24.841 9.819  8.687   -0.366 -1.712 H11 QTN 48 
QTN H12 H12 H  0 1 N N N N N N -20.151 22.580 -2.478 -11.739 1.984  -1.069 H12 QTN 49 
QTN H13 H13 H  0 1 N N N N N N -21.085 23.852 -3.337 -11.526 0.217  -1.095 H13 QTN 50 
QTN H14 H14 H  0 1 N N N N N N -21.558 22.126 -3.499 -12.415 0.987  0.241  H14 QTN 51 
QTN H15 H15 H  0 1 N N N N N N -20.921 24.126 -6.138 -8.559  0.230  2.057  H15 QTN 52 
QTN H16 H16 H  0 1 N N N N N N -20.082 22.866 -7.104 -10.258 -0.203 2.362  H16 QTN 53 
QTN H17 H17 H  0 1 N N N N N N -21.557 22.447 -6.169 -9.369  -0.973 1.025  H17 QTN 54 
QTN H18 H18 H  0 1 N N N N N N -17.902 23.477 -5.441 -9.640  0.223  -1.635 H18 QTN 55 
QTN H19 H19 H  0 1 N N N N N N -18.559 26.020 -3.326 -7.417  2.298  0.013  H19 QTN 56 
QTN H20 H20 H  0 1 N N N N N N -17.227 26.536 -1.347 -4.987  1.969  0.193  H20 QTN 57 
QTN H21 H21 H  0 1 N N N N N N -12.385 27.789 11.187 7.052   0.649  1.986  H21 QTN 58 
QTN H22 H22 H  0 1 N N N N N N -14.047 27.312 11.672 7.672   -1.025 1.952  H22 QTN 59 
QTN H23 H23 H  0 1 N N N N N N -14.281 25.999 7.275  3.752   1.847  -0.702 H23 QTN 60 
QTN H24 H24 H  0 1 N N N N N N -14.239 24.506 12.019 10.124  -0.930 0.266  H24 QTN 61 
QTN H26 H26 H  0 1 N N N N N N -18.779 20.990 -4.167 -10.311 2.241  2.468  H26 QTN 62 
QTN H27 H27 H  0 1 N N N N N N -9.897  26.914 4.338  2.884   -3.241 0.622  H27 QTN 63 
QTN H28 H28 H  0 1 N N N N N N -11.817 23.178 13.145 11.807  2.559  0.780  H28 QTN 64 
# 
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 
QTN C25 S   SING N N 1  
QTN O   S   SING N N 2  
QTN S   N   SING N N 3  
QTN S   C   SING N N 4  
QTN N   C1  SING N N 5  
QTN C1  C2  DOUB Y N 6  
QTN C1  C6  SING Y N 7  
QTN C2  C3  SING Y N 8  
QTN C6  C5  DOUB Y N 9  
QTN C3  C4  DOUB Y N 10 
QTN C5  C4  SING Y N 11 
QTN C4  C7  SING N N 12 
QTN C7  C8  DOUB Y N 13 
QTN C7  C12 SING Y N 14 
QTN C8  C9  SING Y N 15 
QTN C12 C11 DOUB Y N 16 
QTN C9  C10 DOUB Y N 17 
QTN CL  C24 SING N N 18 
QTN C11 C10 SING Y N 19 
QTN C10 C13 SING N N 20 
QTN C24 C13 DOUB Y N 21 
QTN C24 C23 SING Y N 22 
QTN C13 N1  SING Y N 23 
QTN C23 C22 DOUB Y N 24 
QTN N1  C14 DOUB Y N 25 
QTN C22 C14 SING Y N 26 
QTN C22 N3  SING Y N 27 
QTN C14 N2  SING Y N 28 
QTN N2  C15 SING Y N 29 
QTN N3  C15 DOUB Y N 30 
QTN C15 O1  SING N N 31 
QTN O1  C16 SING N N 32 
QTN O4  C20 SING N N 33 
QTN O4  C21 SING N N 34 
QTN C16 C21 SING N N 35 
QTN C16 C17 SING N N 36 
QTN C20 C19 SING N N 37 
QTN C21 C18 SING N N 38 
QTN C17 O2  SING N N 39 
QTN C19 C18 SING N N 40 
QTN C19 O3  SING N N 41 
QTN C18 O2  SING N N 42 
QTN C2  H1  SING N N 43 
QTN C3  H2  SING N N 44 
QTN C8  H3  SING N N 45 
QTN C9  H4  SING N N 46 
QTN C11 H5  SING N N 47 
QTN C12 H6  SING N N 48 
QTN C16 H7  SING N N 49 
QTN C19 H8  SING N N 50 
QTN C20 H9  SING N N 51 
QTN C20 H10 SING N N 52 
QTN C21 H11 SING N N 53 
QTN C   H12 SING N N 54 
QTN C   H13 SING N N 55 
QTN C   H14 SING N N 56 
QTN C25 H15 SING N N 57 
QTN C25 H16 SING N N 58 
QTN C25 H17 SING N N 59 
QTN N   H18 SING N N 60 
QTN C6  H19 SING N N 61 
QTN C5  H20 SING N N 62 
QTN C17 H21 SING N N 63 
QTN C17 H22 SING N N 64 
QTN N2  H23 SING N N 65 
QTN C18 H24 SING N N 66 
QTN O   H26 SING N N 67 
QTN C23 H27 SING N N 68 
QTN O3  H28 SING N N 69 
# 
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 
QTN InChI            InChI                1.03  "InChI=1S/C26H27ClN4O5S/c1-37(2,33)31-17-9-7-15(8-10-17)14-3-5-16(6-4-14)22-18(27)11-19-25(29-22)30-26(28-19)36-21-13-35-23-20(32)12-34-24(21)23/h3-11,20-21,23-24,31-33H,12-13H2,1-2H3,(H,28,29,30)/t20-,21-,23-,24-/m1/s1" 
QTN InChIKey         InChI                1.03  LFEPFIOGKSTJHX-LUGTWXOSSA-N                                                                                                                                                                                                  
QTN SMILES_CANONICAL CACTVS               3.385 "C[S](C)(O)Nc1ccc(cc1)c2ccc(cc2)c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl"                                                                                                                                      
QTN SMILES           CACTVS               3.385 "C[S](C)(O)Nc1ccc(cc1)c2ccc(cc2)c3nc4[nH]c(O[CH]5CO[CH]6[CH](O)CO[CH]56)nc4cc3Cl"                                                                                                                                            
QTN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(C)(Nc1ccc(cc1)c2ccc(cc2)c3c(cc4c(n3)[nH]c(n4)O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)Cl)O"                                                                                                                                      
QTN SMILES           "OpenEye OEToolkits" 2.0.7 "CS(C)(Nc1ccc(cc1)c2ccc(cc2)c3c(cc4c(n3)[nH]c(n4)OC5COC6C5OCC6O)Cl)O"                                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           QTN 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-[[6-chloranyl-5-[4-[4-[[dimethyl(oxidanyl)-$l^{4}-sulfanyl]amino]phenyl]phenyl]-3~{H}-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QTN "Create component" 2020-08-07 PDBE 
QTN "Initial release"  2024-05-15 RCSB 
# 
