data_J3Q
#

_chem_comp.id                                   J3Q
_chem_comp.name                                 "(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H20 F3 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                       467.461
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J3Q
_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       6QLP
_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
J3Q  C10   C1   C  0  1  N  N  N  -20.173   5.670   0.045   2.737  -2.871  -1.807  C10   J3Q   1  
J3Q  C17   C2   C  0  1  Y  N  N  -13.927   8.350  -0.531  -3.154  -0.785   0.700  C17   J3Q   2  
J3Q  C20   C3   C  0  1  Y  N  N  -10.415   9.062   0.443  -5.557   1.559  -0.999  C20   J3Q   3  
J3Q  C22   C4   C  0  1  Y  N  N  -10.510   9.098   1.811  -6.773   1.099  -0.515  C22   J3Q   4  
J3Q  C24   C5   C  0  1  Y  N  N  -11.753   8.917   2.384  -6.812   0.027   0.363  C24   J3Q   5  
J3Q  C26   C6   C  0  1  Y  N  N  -12.857   8.664   1.641  -5.639  -0.588   0.759  C26   J3Q   6  
J3Q  C01   C7   C  0  1  N  N  N  -24.557   9.130  -6.198   9.054   0.930   0.094  C01   J3Q   7  
J3Q  C02   C8   C  0  1  Y  N  N  -23.581   9.356  -5.109   7.561   1.128   0.136  C02   J3Q   8  
J3Q  C03   C9   C  0  1  Y  N  N  -23.125   8.312  -4.306   7.029   2.398  -0.000  C03   J3Q   9  
J3Q  C04   C10  C  0  1  Y  N  N  -22.226   8.562  -3.290   5.662   2.583   0.038  C04   J3Q  10  
J3Q  C05   C11  C  0  1  Y  N  N  -21.749   9.867  -3.023   4.819   1.492   0.215  C05   J3Q  11  
J3Q  C07   C12  C  0  1  N  N  S  -19.574   8.859  -1.676   2.445   0.040   0.507  C07   J3Q  12  
J3Q  C09   C13  C  0  1  N  N  R  -19.469   6.644  -0.884   2.326  -2.114  -0.542  C09   J3Q  13  
J3Q  C12   C14  C  0  1  N  N  R  -17.966   6.795  -0.588   0.803  -2.156  -0.393  C12   J3Q  14  
J3Q  C14   C15  C  0  1  N  N  S  -17.345   7.840  -1.549   0.396  -1.346   0.841  C14   J3Q  15  
J3Q  C16   C16  C  0  1  Y  N  N  -15.260   8.405  -0.232  -1.888  -0.452   0.315  C16   J3Q  16  
J3Q  C18   C17  C  0  1  Y  N  N  -12.779   8.631   0.258  -4.416  -0.128   0.276  C18   J3Q  17  
J3Q  C19   C18  C  0  1  Y  N  N  -11.533   8.793  -0.327  -4.380   0.949  -0.606  C19   J3Q  18  
J3Q  C29   C19  C  0  1  N  N  R  -18.106   9.167  -1.496   0.926   0.084   0.698  C29   J3Q  19  
J3Q  C31   C20  C  0  1  Y  N  N  -22.173  10.886  -3.831   5.357   0.218   0.352  C31   J3Q  20  
J3Q  C32   C21  C  0  1  Y  N  N  -23.094  10.663  -4.855   6.725   0.040   0.306  C32   J3Q  21  
J3Q  F21   F1   F  0  1  N  N  N   -9.219   9.240  -0.111  -5.523   2.601  -1.858  F21   J3Q  22  
J3Q  F23   F2   F  0  1  N  N  N   -9.438   9.334   2.564  -7.921   1.697  -0.901  F23   J3Q  23  
J3Q  F25   F3   F  0  1  N  N  N  -11.799   8.916   3.710  -7.999  -0.418   0.832  F25   J3Q  24  
J3Q  N15   N1   N  0  1  Y  N  N  -15.940   7.973  -1.332  -1.065  -1.319   0.949  N15   J3Q  25  
J3Q  N27   N2   N  0  1  Y  N  N  -13.825   7.883  -1.832  -3.030  -1.832   1.535  N27   J3Q  26  
J3Q  N28   N3   N  0  1  Y  N  N  -15.018   7.643  -2.305  -1.781  -2.114   1.662  N28   J3Q  27  
J3Q  O08   O1   O  0  1  N  N  N  -20.112   7.896  -0.811   2.756  -0.755  -0.639  O08   J3Q  28  
J3Q  O11   O2   O  0  1  N  N  N  -21.507   5.438  -0.439   4.162  -2.930  -1.885  O11   J3Q  29  
J3Q  O13   O3   O  0  1  N  N  N  -17.781   7.161   0.723   0.194  -1.593  -1.556  O13   J3Q  30  
J3Q  O30   O4   O  0  1  N  N  N  -17.614  10.043  -2.460   0.614   0.829   1.877  O30   J3Q  31  
J3Q  S06   S1   S  0  1  N  N  N  -20.587  10.300  -1.759   3.073   1.724   0.265  S06   J3Q  32  
J3Q  H101  H1   H  0  0  N  N  N  -19.620   4.720   0.070   2.332  -3.882  -1.772  H101  J3Q  33  
J3Q  H102  H2   H  0  0  N  N  N  -20.218   6.095   1.059   2.346  -2.353  -2.683  H102  J3Q  34  
J3Q  H261  H3   H  0  0  N  N  N  -13.804   8.487   2.130  -5.670  -1.423   1.444  H261  J3Q  35  
J3Q  H011  H4   H  0  0  N  N  N  -24.020   8.909  -7.132   9.369   0.758  -0.936  H011  J3Q  36  
J3Q  H012  H5   H  0  0  N  N  N  -25.206   8.281  -5.938   9.550   1.820   0.481  H012  J3Q  37  
J3Q  H013  H6   H  0  0  N  N  N  -25.171  10.033  -6.333   9.324   0.069   0.705  H013  J3Q  38  
J3Q  H031  H7   H  0  0  N  N  N  -23.476   7.306  -4.480   7.685   3.245  -0.137  H031  J3Q  39  
J3Q  H041  H8   H  0  0  N  N  N  -21.877   7.740  -2.682   5.247   3.575  -0.068  H041  J3Q  40  
J3Q  H071  H9   H  0  0  N  N  N  -19.657   8.443  -2.691   2.909  -0.399   1.390  H071  J3Q  41  
J3Q  H091  H10  H  0  0  N  N  N  -19.563   6.253  -1.908   2.790  -2.580   0.327  H091  J3Q  42  
J3Q  H121  H11  H  0  0  N  N  N  -17.482   5.827  -0.785   0.477  -3.190  -0.276  H121  J3Q  43  
J3Q  H141  H12  H  0  0  N  N  N  -17.487   7.443  -2.565   0.819  -1.804   1.735  H141  J3Q  44  
J3Q  H161  H13  H  0  0  N  N  N  -15.694   8.730   0.702  -1.601   0.342  -0.358  H161  J3Q  45  
J3Q  H191  H14  H  0  0  N  N  N  -11.433   8.708  -1.399  -3.434   1.308  -0.983  H191  J3Q  46  
J3Q  H291  H15  H  0  0  N  N  N  -17.966   9.599  -0.494   0.464   0.559  -0.167  H291  J3Q  47  
J3Q  H311  H16  H  0  0  N  N  N  -21.787  11.882  -3.673   4.705  -0.632   0.489  H311  J3Q  48  
J3Q  H321  H17  H  0  0  N  N  N  -23.438  11.491  -5.458   7.144  -0.951   0.408  H321  J3Q  49  
J3Q  H111  H18  H  0  0  N  N  N  -21.952   4.829   0.138   4.495  -3.397  -2.664  H111  J3Q  50  
J3Q  H131  H19  H  0  0  N  N  N  -18.169   6.507   1.293   0.413  -2.054  -2.378  H131  J3Q  51  
J3Q  H301  H20  H  0  0  N  N  N  -16.691  10.203  -2.302   0.926   1.744   1.857  H301  J3Q  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
J3Q  C01  C02   SING  N  N   1  
J3Q  C02  C32   DOUB  Y  N   2  
J3Q  C02  C03   SING  Y  N   3  
J3Q  C32  C31   SING  Y  N   4  
J3Q  C03  C04   DOUB  Y  N   5  
J3Q  C31  C05   DOUB  Y  N   6  
J3Q  C04  C05   SING  Y  N   7  
J3Q  C05  S06   SING  N  N   8  
J3Q  O30  C29   SING  N  N   9  
J3Q  N28  N27   DOUB  Y  N  10  
J3Q  N28  N15   SING  Y  N  11  
J3Q  N27  C17   SING  Y  N  12  
J3Q  S06  C07   SING  N  N  13  
J3Q  C07  C29   SING  N  N  14  
J3Q  C07  O08   SING  N  N  15  
J3Q  C14  C29   SING  N  N  16  
J3Q  C14  N15   SING  N  N  17  
J3Q  C14  C12   SING  N  N  18  
J3Q  N15  C16   SING  Y  N  19  
J3Q  C09  O08   SING  N  N  20  
J3Q  C09  C12   SING  N  N  21  
J3Q  C09  C10   SING  N  N  22  
J3Q  C12  O13   SING  N  N  23  
J3Q  C17  C16   DOUB  Y  N  24  
J3Q  C17  C18   SING  N  N  25  
J3Q  O11  C10   SING  N  N  26  
J3Q  C19  C18   DOUB  Y  N  27  
J3Q  C19  C20   SING  Y  N  28  
J3Q  F21  C20   SING  N  N  29  
J3Q  C18  C26   SING  Y  N  30  
J3Q  C20  C22   DOUB  Y  N  31  
J3Q  C26  C24   DOUB  Y  N  32  
J3Q  C22  C24   SING  Y  N  33  
J3Q  C22  F23   SING  N  N  34  
J3Q  C24  F25   SING  N  N  35  
J3Q  C10  H101  SING  N  N  36  
J3Q  C10  H102  SING  N  N  37  
J3Q  C26  H261  SING  N  N  38  
J3Q  C01  H011  SING  N  N  39  
J3Q  C01  H012  SING  N  N  40  
J3Q  C01  H013  SING  N  N  41  
J3Q  C03  H031  SING  N  N  42  
J3Q  C04  H041  SING  N  N  43  
J3Q  C07  H071  SING  N  N  44  
J3Q  C09  H091  SING  N  N  45  
J3Q  C12  H121  SING  N  N  46  
J3Q  C14  H141  SING  N  N  47  
J3Q  C16  H161  SING  N  N  48  
J3Q  C19  H191  SING  N  N  49  
J3Q  C29  H291  SING  N  N  50  
J3Q  C31  H311  SING  N  N  51  
J3Q  C32  H321  SING  N  N  52  
J3Q  O11  H111  SING  N  N  53  
J3Q  O13  H131  SING  N  N  54  
J3Q  O30  H301  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
J3Q  InChI             InChI                 1.03   "InChI=1S/C21H20F3N3O4S/c1-10-2-4-12(5-3-10)32-21-20(30)18(19(29)16(9-28)31-21)27-8-15(25-26-27)11-6-13(22)17(24)14(23)7-11/h2-8,16,18-21,28-30H,9H2,1H3/t16-,18+,19+,20-,21+/m1/s1"  
J3Q  InChIKey          InChI                 1.03   QNVXTRRKWGDVAN-RQSWOZRGSA-N  
J3Q  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)cc1"  
J3Q  SMILES            CACTVS                3.385  "Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)cc1"  
J3Q  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)c4cc(c(c(c4)F)F)F)O"  
J3Q  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O"  
#
_pdbx_chem_comp_identifier.comp_id          J3Q
_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})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]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
J3Q  "Create component"  2019-02-01  RCSB  
J3Q  "Initial release"   2019-07-10  RCSB  
##
