data_J1E
# 
_chem_comp.id                                    J1E 
_chem_comp.name                                  "(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{S})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H26 F2 N6 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-01-11 
_chem_comp.pdbx_modified_date                    2019-01-18 
_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                        560.573 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J1E 
_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        6QGE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
J1E C10 C1  C 0 1 N N R -18.214 6.811  -0.722 3.589   -2.664 0.090  C10 J1E 1  
J1E C13 C2  C 0 1 N N S -19.902 9.048  -1.323 1.136   -1.306 -0.591 C13 J1E 2  
J1E C15 C3  C 0 1 N N N -22.380 10.568 -1.063 -1.679  -1.150 -0.257 C15 J1E 3  
J1E C17 C4  C 0 1 N N N -24.690 9.649  -0.787 -4.148  -1.176 0.123  C17 J1E 4  
J1E C20 C5  C 0 1 Y N N -27.858 8.104  2.876  -8.616  1.044  0.389  C20 J1E 5  
J1E C21 C6  C 0 1 Y N N -27.877 9.176  3.780  -9.247  0.655  -0.790 C21 J1E 6  
J1E C22 C7  C 0 1 Y N N -28.622 9.127  4.964  -10.527 1.097  -1.064 C22 J1E 7  
J1E C24 C8  C 0 1 Y N N -29.354 6.948  4.449  -10.559 2.314  1.005  C24 J1E 8  
J1E C01 C9  C 0 1 Y N N -13.005 8.539  1.499  8.642   1.762  -0.380 C01 J1E 9  
J1E C02 C10 C 0 1 Y N N -12.978 8.600  0.109  7.343   1.550  0.077  C02 J1E 10 
J1E C03 C11 C 0 1 Y N N -11.744 8.873  -0.490 6.828   2.351  1.094  C03 J1E 11 
J1E C04 C12 C 0 1 Y N N -10.598 9.106  0.256  7.606   3.349  1.646  C04 J1E 12 
J1E C05 C13 C 0 1 Y N N -10.628 9.058  1.638  8.895   3.556  1.190  C05 J1E 13 
J1E C06 C14 C 0 1 Y N N -11.857 8.778  2.221  9.413   2.764  0.179  C06 J1E 14 
J1E C07 C15 C 0 1 Y N N -14.172 8.352  -0.658 6.509   0.476  -0.519 C07 J1E 15 
J1E C08 C16 C 0 1 Y N N -15.492 8.410  -0.284 5.228   0.150  -0.180 C08 J1E 16 
J1E C09 C17 C 0 1 N N R -19.729 6.728  -0.968 2.209   -3.325 0.139  C09 J1E 17 
J1E C11 C18 C 0 1 N N S -17.615 8.025  -1.350 3.587   -1.569 -0.981 C11 J1E 18 
J1E C12 C19 C 0 1 N N R -18.381 9.268  -1.177 2.474   -0.565 -0.668 C12 J1E 19 
J1E C14 C20 C 0 1 N N N -20.355 5.618  -0.121 2.187   -4.378 1.248  C14 J1E 20 
J1E C16 C21 C 0 1 N N S -23.194 9.462  -0.402 -2.898  -0.294 0.092  C16 J1E 21 
J1E C19 C22 C 0 1 Y N N -26.211 9.245  1.200  -6.464  -0.236 -0.090 C19 J1E 22 
J1E F01 F1  F 0 1 N N N -11.911 8.711  3.552  10.675  2.967  -0.259 F01 J1E 23 
J1E N01 N1  N 0 1 Y N N -14.208 7.968  -2.001 6.863   -0.367 -1.505 N01 J1E 24 
J1E N02 N2  N 0 1 Y N N -15.423 7.804  -2.387 5.875   -1.152 -1.754 N02 J1E 25 
J1E N03 N3  N 0 1 Y N N -16.265 8.070  -1.394 4.881   -0.882 -0.983 N03 J1E 26 
J1E N04 N4  N 0 1 Y N N -25.621 8.849  -0.001 -5.295  -0.383 0.574  N04 J1E 27 
J1E N05 N5  N 0 1 Y N N -26.071 7.582  -0.284 -5.359  0.291  1.668  N05 J1E 28 
J1E N06 N6  N 0 1 Y N N -26.884 7.196  0.650  -6.500  0.876  1.770  N06 J1E 29 
J1E O01 O1  O 0 1 N N N -20.331 7.937  -0.560 1.216   -2.332 0.404  O01 J1E 30 
J1E O02 O2  O 0 1 N N N -17.985 7.002  0.666  3.886   -2.085 1.363  O02 J1E 31 
J1E O03 O3  O 0 1 N N N -21.736 5.512  -0.435 0.940   -5.076 1.217  O03 J1E 32 
J1E O04 O4  O 0 1 N N N -17.954 10.235 -2.103 2.415   0.421  -1.700 O04 J1E 33 
J1E O05 O5  O 0 1 N N N -23.058 9.522  1.039  -3.061  0.728  -0.893 O05 J1E 34 
J1E S01 S1  S 0 1 N N N -20.662 10.535 -0.578 -0.178  -0.136 -0.149 S01 J1E 35 
J1E C18 C23 C 0 1 Y N N -27.033 8.203  1.643  -7.238  0.577  0.686  C18 J1E 36 
J1E C23 C24 C 0 1 Y N N -29.378 8.020  5.332  -11.182 1.926  -0.167 C23 J1E 37 
J1E C25 C25 C 0 1 Y N N -28.609 6.984  3.258  -9.280  1.877  1.287  C25 J1E 38 
J1E F02 F2  F 0 1 N N N -28.616 10.179 5.785  -11.141 0.722  -2.207 F02 J1E 39 
J1E H08 H1  H 0 1 N N N -17.722 5.900  -1.094 4.343   -3.412 -0.154 H08 J1E 40 
J1E H11 H2  H 0 1 N N N -20.205 9.002  -2.379 0.913   -1.755 -1.559 H11 J1E 41 
J1E H18 H3  H 0 1 N N N -22.809 11.540 -0.778 -1.607  -1.982 0.443  H18 J1E 42 
J1E H17 H4  H 0 1 N N N -22.441 10.447 -2.155 -1.785  -1.536 -1.271 H17 J1E 43 
J1E H20 H5  H 0 1 N N N -24.949 10.709 -0.652 -4.345  -1.563 -0.876 H20 J1E 44 
J1E H19 H6  H 0 1 N N N -24.809 9.374  -1.845 -3.990  -2.007 0.810  H19 J1E 45 
J1E H22 H7  H 0 1 N N N -27.302 10.062 3.557  -8.736  0.010  -1.490 H22 J1E 46 
J1E H24 H8  H 0 1 N N N -29.924 6.062  4.685  -11.073 2.960  1.700  H24 J1E 47 
J1E H02 H9  H 0 1 N N N -13.926 8.304  2.011  9.047   1.141  -1.165 H02 J1E 48 
J1E H03 H10 H 0 1 N N N -11.681 8.903  -1.568 5.821   2.191  1.451  H03 J1E 49 
J1E H04 H11 H 0 1 N N N -9.670  9.328  -0.249 7.207   3.970  2.434  H04 J1E 50 
J1E H05 H12 H 0 1 N N N -9.743  9.229  2.232  9.500   4.338  1.624  H05 J1E 51 
J1E H06 H13 H 0 1 N N N -15.865 8.672  0.695  4.616   0.619  0.575  H06 J1E 52 
J1E H07 H14 H 0 1 N N N -19.917 6.528  -2.033 2.001   -3.800 -0.820 H07 J1E 53 
J1E H09 H15 H 0 1 N N N -17.843 7.814  -2.405 3.410   -2.017 -1.959 H09 J1E 54 
J1E H10 H16 H 0 1 N N N -18.201 9.643  -0.158 2.678   -0.082 0.288  H10 J1E 55 
J1E H13 H17 H 0 1 N N N -19.854 4.663  -0.338 3.002   -5.085 1.094  H13 J1E 56 
J1E H14 H18 H 0 1 N N N -20.238 5.859  0.946  2.307   -3.891 2.215  H14 J1E 57 
J1E H01 H19 H 0 1 N N N -22.851 8.486  -0.777 -2.753  0.164  1.071  H01 J1E 58 
J1E H21 H20 H 0 1 N N N -26.060 10.190 1.700  -6.729  -0.670 -1.043 H21 J1E 59 
J1E H12 H21 H 0 1 N N N -18.339 6.265  1.150  3.903   -2.722 2.090  H12 J1E 60 
J1E H15 H22 H 0 1 N N N -22.128 4.824  0.089  0.855   -5.760 1.894  H15 J1E 61 
J1E H16 H23 H 0 1 N N N -18.455 11.033 -1.982 1.727   1.088  -1.568 H16 J1E 62 
J1E H26 H24 H 0 1 N N N -23.571 8.827  1.435  -3.196  0.393  -1.789 H26 J1E 63 
J1E H23 H25 H 0 1 N N N -29.949 7.995  6.248  -12.182 2.270  -0.384 H23 J1E 64 
J1E H25 H26 H 0 1 N N N -28.615 6.117  2.614  -8.795  2.180  2.203  H25 J1E 65 
# 
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 
J1E N02 N01 DOUB Y N 1  
J1E N02 N03 SING Y N 2  
J1E O04 C12 SING N N 3  
J1E N01 C07 SING Y N 4  
J1E N03 C11 SING N N 5  
J1E N03 C08 SING Y N 6  
J1E C11 C12 SING N N 7  
J1E C11 C10 SING N N 8  
J1E C13 C12 SING N N 9  
J1E C13 S01 SING N N 10 
J1E C13 O01 SING N N 11 
J1E C15 S01 SING N N 12 
J1E C15 C16 SING N N 13 
J1E C09 C10 SING N N 14 
J1E C09 O01 SING N N 15 
J1E C09 C14 SING N N 16 
J1E C17 C16 SING N N 17 
J1E C17 N04 SING N N 18 
J1E C10 O02 SING N N 19 
J1E C07 C08 DOUB Y N 20 
J1E C07 C02 SING N N 21 
J1E C03 C02 DOUB Y N 22 
J1E C03 C04 SING Y N 23 
J1E O03 C14 SING N N 24 
J1E C16 O05 SING N N 25 
J1E N05 N04 SING Y N 26 
J1E N05 N06 DOUB Y N 27 
J1E N04 C19 SING Y N 28 
J1E C02 C01 SING Y N 29 
J1E C04 C05 DOUB Y N 30 
J1E N06 C18 SING Y N 31 
J1E C19 C18 DOUB Y N 32 
J1E C01 C06 DOUB Y N 33 
J1E C05 C06 SING Y N 34 
J1E C18 C20 SING N N 35 
J1E C06 F01 SING N N 36 
J1E C20 C25 DOUB Y N 37 
J1E C20 C21 SING Y N 38 
J1E C25 C24 SING Y N 39 
J1E C21 C22 DOUB Y N 40 
J1E C24 C23 DOUB Y N 41 
J1E C22 C23 SING Y N 42 
J1E C22 F02 SING N N 43 
J1E C10 H08 SING N N 44 
J1E C13 H11 SING N N 45 
J1E C15 H18 SING N N 46 
J1E C15 H17 SING N N 47 
J1E C17 H20 SING N N 48 
J1E C17 H19 SING N N 49 
J1E C21 H22 SING N N 50 
J1E C24 H24 SING N N 51 
J1E C01 H02 SING N N 52 
J1E C03 H03 SING N N 53 
J1E C04 H04 SING N N 54 
J1E C05 H05 SING N N 55 
J1E C08 H06 SING N N 56 
J1E C09 H07 SING N N 57 
J1E C11 H09 SING N N 58 
J1E C12 H10 SING N N 59 
J1E C14 H13 SING N N 60 
J1E C14 H14 SING N N 61 
J1E C16 H01 SING N N 62 
J1E C19 H21 SING N N 63 
J1E O02 H12 SING N N 64 
J1E O03 H15 SING N N 65 
J1E O04 H16 SING N N 66 
J1E O05 H26 SING N N 67 
J1E C23 H23 SING N N 68 
J1E C25 H25 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 
J1E InChI            InChI                1.03  
"InChI=1S/C25H26F2N6O5S/c26-16-5-1-3-14(7-16)19-10-32(30-28-19)9-18(35)13-39-25-24(37)22(23(36)21(12-34)38-25)33-11-20(29-31-33)15-4-2-6-17(27)8-15/h1-8,10-11,18,21-25,34-37H,9,12-13H2/t18-,21+,22-,23-,24+,25-/m0/s1" 
J1E InChIKey         InChI                1.03  QSKQHLBUOMOHKU-BFBBIWCXSA-N 
J1E SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@@H](SC[C@@H](O)Cn2cc(nn2)c3cccc(F)c3)[C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5cccc(F)c5" 
J1E SMILES           CACTVS               3.385 "OC[CH]1O[CH](SC[CH](O)Cn2cc(nn2)c3cccc(F)c3)[CH](O)[CH]([CH]1O)n4cc(nn4)c5cccc(F)c5" 
J1E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)F)c2cn(nn2)C[C@@H](CS[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cccc(c5)F)O)O" 
J1E SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)F)c2cn(nn2)CC(CSC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cccc(c5)F)O)O" 
# 
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 
J1E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{S})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
J1E "Create component" 2019-01-11 EBI  
J1E "Initial release"  2019-01-23 RCSB 
# 
