data_J5E
#

_chem_comp.id                                   J5E
_chem_comp.name                                 "(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,4-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H21 F2 N3 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-01
_chem_comp.pdbx_modified_date                   2019-07-05
_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                       449.471
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J5E
_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       6QLO
_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
J5E  C20   C1   C  0  1  Y  N  N  -12.954   8.494   0.238  -4.640   0.126   0.098  C20   J5E   1  
J5E  C21   C2   C  0  1  Y  N  N  -12.985   8.534   1.586  -5.885  -0.231   0.611  C21   J5E   2  
J5E  C22   C3   C  0  1  Y  N  N  -11.894   8.776   2.362  -7.031   0.349   0.103  C22   J5E   3  
J5E  C24   C4   C  0  1  Y  N  N  -10.610   8.998   1.764  -6.942   1.285  -0.917  C24   J5E   4  
J5E  C26   C5   C  0  1  Y  N  N  -10.550   8.966   0.385  -5.706   1.642  -1.429  C26   J5E   5  
J5E  C01   C6   C  0  1  N  N  N  -25.394   9.023  -5.805   8.859   0.791   0.069  C01   J5E   6  
J5E  C02   C7   C  0  1  Y  N  N  -24.264   9.299  -4.802   7.371   1.034   0.052  C02   J5E   7  
J5E  C03   C8   C  0  1  Y  N  N  -23.891  10.618  -4.434   6.880   2.286  -0.273  C03   J5E   8  
J5E  C04   C9   C  0  1  Y  N  N  -22.846  10.879  -3.504   5.518   2.512  -0.289  C04   J5E   9  
J5E  C05   C10  C  0  1  Y  N  N  -23.536   8.272  -4.177   6.501   0.003   0.354  C05   J5E  10  
J5E  C06   C11  C  0  1  Y  N  N  -22.502   8.531  -3.247   5.137   0.221   0.339  C06   J5E  11  
J5E  C07   C12  C  0  1  Y  N  N  -22.138   9.838  -2.887   4.641   1.480   0.020  C07   J5E  12  
J5E  C09   C13  C  0  1  N  N  S  -19.767   8.709  -1.624   2.219   0.147   0.461  C09   J5E  13  
J5E  C11   C14  C  0  1  N  N  R  -19.666   6.461  -0.860   2.055  -2.128  -0.280  C11   J5E  14  
J5E  C12   C15  C  0  1  N  N  N  -20.354   5.477   0.037   2.465  -3.066  -1.417  C12   J5E  15  
J5E  C14   C16  C  0  1  N  N  R  -18.192   6.617  -0.569   0.529  -2.108  -0.160  C14   J5E  16  
J5E  C16   C17  C  0  1  N  N  S  -17.619   7.680  -1.525   0.124  -1.122   0.941  C16   J5E  17  
J5E  C18   C18  C  0  1  Y  N  N  -15.448   8.228  -0.236  -2.122  -0.249   0.245  C18   J5E  18  
J5E  C19   C19  C  0  1  Y  N  N  -14.118   8.206  -0.534  -3.405  -0.494   0.641  C19   J5E  19  
J5E  C27   C20  C  0  1  Y  N  N  -11.687   8.707  -0.346  -4.556   1.062  -0.930  C27   J5E  20  
J5E  C30   C21  C  0  1  N  N  R  -18.298   9.030  -1.395   0.700   0.259   0.610  C30   J5E  21  
J5E  F23   F1   F  0  1  N  N  N  -11.984   8.792   3.658  -8.239   0.003   0.599  F23   J5E  22  
J5E  F25   F2   F  0  1  N  N  N   -9.582   9.237   2.498  -8.065   1.850  -1.413  F25   J5E  23  
J5E  N17   N1   N  0  1  Y  N  N  -16.184   7.819  -1.352  -1.337  -1.040   1.012  N17   J5E  24  
J5E  N28   N2   N  0  1  Y  N  N  -14.088   7.756  -1.858  -3.326  -1.410   1.623  N28   J5E  25  
J5E  N29   N3   N  0  1  Y  N  N  -15.276   7.543  -2.309  -2.089  -1.708   1.813  N29   J5E  26  
J5E  O10   O1   O  0  1  N  N  N  -20.289   7.737  -0.752   2.527  -0.808  -0.557  O10   J5E  27  
J5E  O13   O2   O  0  1  N  N  N  -21.705   5.371  -0.302   3.889  -3.174  -1.455  O13   J5E  28  
J5E  O15   O3   O  0  1  N  N  N  -18.003   7.020   0.757  -0.043  -1.697  -1.403  O15   J5E  29  
J5E  O31   O4   O  0  1  N  N  N  -17.878   9.893  -2.433   0.389   1.170   1.666  O31   J5E  30  
J5E  S08   S1   S  0  1  N  N  N  -20.807  10.176  -1.713   2.902   1.763  -0.001  S08   J5E  31  
J5E  H211  H1   H  0  0  N  N  N  -13.931   8.364   2.078  -5.954  -0.961   1.405  H211  J5E  32  
J5E  H261  H2   H  0  0  N  N  N   -9.612   9.144  -0.120  -5.641   2.371  -2.223  H261  J5E  33  
J5E  H013  H3   H  0  0  N  N  N  -24.978   8.976  -6.822   9.249   1.002   1.065  H013  J5E  34  
J5E  H011  H4   H  0  0  N  N  N  -25.875   8.064  -5.561   9.060  -0.249  -0.187  H011  J5E  35  
J5E  H012  H5   H  0  0  N  N  N  -26.138   9.831  -5.750   9.342   1.445  -0.657  H012  J5E  36  
J5E  H031  H6   H  0  0  N  N  N  -24.418  11.452  -4.875   7.563   3.087  -0.512  H031  J5E  37  
J5E  H041  H7   H  0  0  N  N  N  -22.593  11.902  -3.268   5.136   3.489  -0.542  H041  J5E  38  
J5E  H051  H8   H  0  0  N  N  N  -23.775   7.246  -4.416   6.887  -0.975   0.602  H051  J5E  39  
J5E  H061  H9   H  0  0  N  N  N  -21.977   7.699  -2.801   4.458  -0.584   0.575  H061  J5E  40  
J5E  H091  H10  H  0  0  N  N  N  -19.827   8.295  -2.641   2.655  -0.175   1.406  H091  J5E  41  
J5E  H111  H11  H  0  0  N  N  N  -19.767   6.103  -1.895   2.489  -2.480   0.656  H111  J5E  42  
J5E  H122  H12  H  0  0  N  N  N  -19.875   4.493  -0.070   2.030  -4.051  -1.250  H122  J5E  43  
J5E  H121  H13  H  0  0  N  N  N  -20.268   5.815   1.080   2.105  -2.666  -2.365  H121  J5E  44  
J5E  H141  H14  H  0  0  N  N  N  -17.684   5.660  -0.760   0.170  -3.106   0.094  H141  J5E  45  
J5E  H161  H15  H  0  0  N  N  N  -17.804   7.322  -2.548   0.517  -1.461   1.899  H161  J5E  46  
J5E  H181  H16  H  0  0  N  N  N  -15.868   8.517   0.716  -1.800   0.434  -0.526  H181  J5E  47  
J5E  H271  H17  H  0  0  N  N  N  -11.605   8.665  -1.422  -3.593   1.342  -1.329  H271  J5E  48  
J5E  H301  H18  H  0  0  N  N  N  -18.139   9.459  -0.395   0.267   0.620  -0.323  H301  J5E  49  
J5E  H131  H19  H  0  0  N  N  N  -22.128   4.745   0.274   4.221  -3.755  -2.154  H131  J5E  50  
J5E  H151  H20  H  0  0  N  N  N  -18.358   6.361   1.342   0.177  -2.275  -2.147  H151  J5E  51  
J5E  H311  H21  H  0  0  N  N  N  -16.961  10.110  -2.314   0.728   2.065   1.526  H311  J5E  52  
#   #
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
J5E  C01  C02   SING  N  N   1  
J5E  C02  C03   DOUB  Y  N   2  
J5E  C02  C05   SING  Y  N   3  
J5E  C03  C04   SING  Y  N   4  
J5E  C05  C06   DOUB  Y  N   5  
J5E  C04  C07   DOUB  Y  N   6  
J5E  C06  C07   SING  Y  N   7  
J5E  C07  S08   SING  N  N   8  
J5E  O31  C30   SING  N  N   9  
J5E  N29  N28   DOUB  Y  N  10  
J5E  N29  N17   SING  Y  N  11  
J5E  N28  C19   SING  Y  N  12  
J5E  S08  C09   SING  N  N  13  
J5E  C09  C30   SING  N  N  14  
J5E  C09  O10   SING  N  N  15  
J5E  C16  C30   SING  N  N  16  
J5E  C16  N17   SING  N  N  17  
J5E  C16  C14   SING  N  N  18  
J5E  N17  C18   SING  Y  N  19  
J5E  C11  O10   SING  N  N  20  
J5E  C11  C14   SING  N  N  21  
J5E  C11  C12   SING  N  N  22  
J5E  C14  O15   SING  N  N  23  
J5E  C19  C18   DOUB  Y  N  24  
J5E  C19  C20   SING  N  N  25  
J5E  C27  C20   DOUB  Y  N  26  
J5E  C27  C26   SING  Y  N  27  
J5E  O13  C12   SING  N  N  28  
J5E  C20  C21   SING  Y  N  29  
J5E  C26  C24   DOUB  Y  N  30  
J5E  C21  C22   DOUB  Y  N  31  
J5E  C24  C22   SING  Y  N  32  
J5E  C24  F25   SING  N  N  33  
J5E  C22  F23   SING  N  N  34  
J5E  C21  H211  SING  N  N  35  
J5E  C26  H261  SING  N  N  36  
J5E  C01  H013  SING  N  N  37  
J5E  C01  H011  SING  N  N  38  
J5E  C01  H012  SING  N  N  39  
J5E  C03  H031  SING  N  N  40  
J5E  C04  H041  SING  N  N  41  
J5E  C05  H051  SING  N  N  42  
J5E  C06  H061  SING  N  N  43  
J5E  C09  H091  SING  N  N  44  
J5E  C11  H111  SING  N  N  45  
J5E  C12  H122  SING  N  N  46  
J5E  C12  H121  SING  N  N  47  
J5E  C14  H141  SING  N  N  48  
J5E  C16  H161  SING  N  N  49  
J5E  C18  H181  SING  N  N  50  
J5E  C27  H271  SING  N  N  51  
J5E  C30  H301  SING  N  N  52  
J5E  O13  H131  SING  N  N  53  
J5E  O15  H151  SING  N  N  54  
J5E  O31  H311  SING  N  N  55  
#   #
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
J5E  InChI             InChI                 1.03   "InChI=1S/C21H21F2N3O4S/c1-11-2-5-13(6-3-11)31-21-20(29)18(19(28)17(10-27)30-21)26-9-16(24-25-26)12-4-7-14(22)15(23)8-12/h2-9,17-21,27-29H,10H2,1H3/t17-,18+,19+,20-,21+/m1/s1"  
J5E  InChIKey          InChI                 1.03   DWZCKGAEDMIIIZ-IFLJBQAJSA-N  
J5E  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccc(F)c(F)c4)cc1"  
J5E  SMILES            CACTVS                3.385  "Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccc(F)c(F)c4)cc1"  
J5E  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4ccc(c(c4)F)F)O"  
J5E  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4ccc(c(c4)F)F)O"  
#
_pdbx_chem_comp_identifier.comp_id          J5E
_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       "(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,4-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-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
J5E  "Create component"  2019-02-01  RCSB  
J5E  "Initial release"   2019-07-10  RCSB  
##
