data_JSV
#

_chem_comp.id                                   JSV
_chem_comp.name                                 "methyl 2-S-beta-D-glucopyranosyl-2-thio-beta-D-glucopyranoside"
_chem_comp.type                                 saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C13 H24 O10 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "METHYL 2-THIO-BETA-SOPHOROSIDE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-09-20
_chem_comp.pdbx_modified_date                   2020-07-17
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  OBS
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       372.389
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JSV
_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       6MD6
_chem_comp.pdbx_subcomponent_list               "U2A BGC"
_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_comp_id
_chem_comp_atom.pdbx_residue_numbering
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_polymer_type
_chem_comp_atom.pdbx_component_id
_chem_comp_atom.pdbx_ordinal
JSV  S22  S1   S  0  1  N  N  N  27.478  33.551  35.264   0.073  -1.256  -1.042  U2A  1  S2    polymer  1   1  
JSV  C22  C7   C  0  1  N  N  R  28.448  33.563  33.762  -1.371  -0.766  -0.060  U2A  1  C2    polymer  1   2  
JSV  C21  C8   C  0  1  N  N  R  28.416  34.918  32.975  -1.614   0.737  -0.223  U2A  1  C1    polymer  1   3  
JSV  O21  O6   O  0  1  N  N  N  27.141  35.309  32.432  -0.490   1.459   0.282  U2A  1  O1    polymer  1   4  
JSV  C27  C9   C  0  1  N  N  N  27.078  36.594  31.795  -0.540   2.865   0.030  U2A  1  C7    polymer  1   5  
JSV  O25  O7   O  0  1  N  N  N  29.435  34.932  31.927  -2.786   1.110   0.504  U2A  1  O5    polymer  1   6  
JSV  C23  C10  C  0  1  N  N  S  29.920  33.299  34.175  -2.605  -1.530  -0.549  U2A  1  C3    polymer  1   7  
JSV  O23  O8   O  0  1  N  N  N  30.098  32.084  34.943  -2.417  -2.930  -0.333  U2A  1  O3    polymer  1   8  
JSV  C24  C11  C  0  1  N  N  S  30.938  33.383  33.012  -3.832  -1.052   0.234  U2A  1  C4    polymer  1   9  
JSV  O24  O9   O  0  1  N  N  N  32.275  33.087  33.464  -5.001  -1.706  -0.264  U2A  1  O4    polymer  1  10  
JSV  C25  C12  C  0  1  N  N  R  30.835  34.767  32.326  -3.980   0.462   0.060  U2A  1  C5    polymer  1  11  
JSV  C26  C13  C  0  1  N  N  N  31.885  34.937  31.165  -5.168   0.957   0.887  U2A  1  C6    polymer  1  12  
JSV  O26  O10  O  0  1  N  N  N  31.437  35.876  30.174  -5.377   2.348   0.636  U2A  1  O6    polymer  1  13  
JSV  C12  C1   C  0  1  N  N  R  25.454  32.860  33.593   2.583  -1.649  -0.026  BGC  2  C2    polymer  1  14  
JSV  C13  C2   C  0  1  N  N  S  24.339  31.819  33.225   3.776  -1.070   0.741  BGC  2  C3    polymer  1  15  
JSV  C14  C3   C  0  1  N  N  S  24.716  30.318  33.439   4.222   0.231   0.065  BGC  2  C4    polymer  1  16  
JSV  C15  C4   C  0  1  N  N  R  25.385  30.168  34.839   3.038   1.201   0.014  BGC  2  C5    polymer  1  17  
JSV  C16  C5   C  0  1  N  N  N  25.811  28.750  35.116   3.458   2.480  -0.713  BGC  2  C6    polymer  1  18  
JSV  C11  C6   C  0  1  N  N  S  26.042  32.474  34.945   1.464  -0.606  -0.074  BGC  2  C1    polymer  1  19  
JSV  O12  O1   O  0  1  N  N  N  24.921  34.242  33.619   2.114  -2.824   0.637  BGC  2  O2    polymer  1  20  
JSV  O13  O2   O  0  1  N  N  N  24.053  32.113  31.840   4.854  -2.009   0.728  BGC  2  O3    polymer  1  21  
JSV  O14  O3   O  0  1  N  N  N  23.638  29.288  33.399   5.288   0.817   0.815  BGC  2  O4    polymer  1  22  
JSV  O15  O5   O  0  1  N  N  N  26.479  31.107  34.930   1.953   0.589  -0.686  BGC  2  O5    polymer  1  23  
JSV  O16  O4   O  0  1  N  N  N  26.305  28.683  36.505   2.388   3.425  -0.671  BGC  2  O6    polymer  1  24  
JSV  H12  H12  H  0  1  N  N  N  28.079  32.747  33.123  -1.193  -0.995   0.990  U2A  1  H2    polymer  1  25  
JSV  H13  H13  H  0  1  N  N  N  28.703  35.689  33.705  -1.752   0.971  -1.279  U2A  1  H1    polymer  1  26  
JSV  H14  H14  H  0  1  N  N  N  26.057  36.771  31.426  -0.643   3.039  -1.041  U2A  1  H14   polymer  1  27  
JSV  H15  H15  H  0  1  N  N  N  27.346  37.376  32.520  -1.394   3.297   0.552  U2A  1  H15   polymer  1  28  
JSV  H16  H16  H  0  1  N  N  N  27.783  36.620  30.951   0.378   3.332   0.387  U2A  1  H16   polymer  1  29  
JSV  H17  H17  H  0  1  N  N  N  30.183  34.129  34.848  -2.753  -1.342  -1.612  U2A  1  H3    polymer  1  30  
JSV  H18  H18  H  0  1  N  N  N  29.462  32.059  35.648  -3.161  -3.476  -0.620  U2A  1  HO3   polymer  1  31  
JSV  H19  H19  H  0  1  N  N  N  30.645  32.628  32.268  -3.704  -1.287   1.290  U2A  1  H4    polymer  1  32  
JSV  H20  H20  H  0  1  N  N  N  32.288  32.231  33.876  -5.817  -1.450   0.188  U2A  1  HO4   polymer  1  33  
JSV  H21  H21  H  0  1  N  N  N  31.070  35.527  33.086  -4.148   0.692  -0.992  U2A  1  H5    polymer  1  34  
JSV  H22  H22  H  0  1  N  N  N  32.045  33.961  30.684  -6.062   0.399   0.609  U2A  1  H61   polymer  1  35  
JSV  H23  H23  H  0  1  N  N  N  32.833  35.295  31.592  -4.960   0.807   1.947  U2A  1  H62   polymer  1  36  
JSV  H24  H24  H  0  1  N  N  N  32.093  35.953  29.491  -6.116   2.730   1.128  U2A  1  HO6   polymer  1  37  
JSV  H2   H2   H  0  1  N  N  N  26.247  32.793  32.833   2.890  -1.901  -1.041  BGC  2  H2    polymer  1  38  
JSV  H3   H3   H  0  1  N  N  N  23.453  32.039  33.839   3.483  -0.864   1.770  BGC  2  H3    polymer  1  39  
JSV  H5   H5   H  0  1  N  N  N  25.471  30.057  32.683   4.562   0.017  -0.948  BGC  2  H4    polymer  1  40  
JSV  H7   H7   H  0  1  N  N  N  24.628  30.442  35.589   2.724   1.445   1.029  BGC  2  H5    polymer  1  41  
JSV  H8   H8   H  0  1  N  N  N  24.954  28.072  34.992   4.336   2.903  -0.226  BGC  2  H6C1  polymer  1  42  
JSV  H9   H9   H  0  1  N  N  N  26.612  28.459  34.421   3.696   2.246  -1.751  BGC  2  H6C2  polymer  1  43  
JSV  H11  H11  H  0  1  N  N  N  25.315  32.662  35.749   1.129  -0.385   0.939  BGC  2  H1    polymer  1  44  
JSV  H1   H1   H  0  1  N  N  N  25.618  34.847  33.844   1.355  -3.241   0.207  BGC  2  HB    polymer  1  45  
JSV  H4   H4   H  0  1  N  N  N  23.829  33.032  31.751   4.642  -2.857   1.140  BGC  2  HC    polymer  1  46  
JSV  H6   H6   H  0  1  N  N  N  24.015  28.428  33.544   6.070   0.254   0.892  BGC  2  HD    polymer  1  47  
JSV  H10  H10  H  0  1  N  N  N  26.580  27.795  36.701   2.555   4.231  -1.178  BGC  2  H6    polymer  1  48  
#   #
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
JSV  O26  C26  SING  N  N   1  
JSV  C26  C25  SING  N  N   2  
JSV  C27  O21  SING  N  N   3  
JSV  O13  C13  SING  N  N   4  
JSV  O25  C25  SING  N  N   5  
JSV  O25  C21  SING  N  N   6  
JSV  C25  C24  SING  N  N   7  
JSV  O21  C21  SING  N  N   8  
JSV  C21  C22  SING  N  N   9  
JSV  C24  O24  SING  N  N  10  
JSV  C24  C23  SING  N  N  11  
JSV  C13  C14  SING  N  N  12  
JSV  C13  C12  SING  N  N  13  
JSV  O14  C14  SING  N  N  14  
JSV  C14  C15  SING  N  N  15  
JSV  C12  O12  SING  N  N  16  
JSV  C12  C11  SING  N  N  17  
JSV  C22  C23  SING  N  N  18  
JSV  C22  S22  SING  N  N  19  
JSV  C23  O23  SING  N  N  20  
JSV  C15  O15  SING  N  N  21  
JSV  C15  C16  SING  N  N  22  
JSV  O15  C11  SING  N  N  23  
JSV  C11  S22  SING  N  N  24  
JSV  C16  O16  SING  N  N  25  
JSV  O12  H1   SING  N  N  26  
JSV  C12  H2   SING  N  N  27  
JSV  C13  H3   SING  N  N  28  
JSV  O13  H4   SING  N  N  29  
JSV  C14  H5   SING  N  N  30  
JSV  O14  H6   SING  N  N  31  
JSV  C15  H7   SING  N  N  32  
JSV  C16  H8   SING  N  N  33  
JSV  C16  H9   SING  N  N  34  
JSV  O16  H10  SING  N  N  35  
JSV  C11  H11  SING  N  N  36  
JSV  C22  H12  SING  N  N  37  
JSV  C21  H13  SING  N  N  38  
JSV  C27  H14  SING  N  N  39  
JSV  C27  H15  SING  N  N  40  
JSV  C27  H16  SING  N  N  41  
JSV  C23  H17  SING  N  N  42  
JSV  O23  H18  SING  N  N  43  
JSV  C24  H19  SING  N  N  44  
JSV  O24  H20  SING  N  N  45  
JSV  C25  H21  SING  N  N  46  
JSV  C26  H22  SING  N  N  47  
JSV  C26  H23  SING  N  N  48  
JSV  O26  H24  SING  N  N  49  
#   #
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
JSV  SMILES            ACDLabs               12.01  "OC1C(OC(C(C1O)O)CO)SC2C(O)C(O)C(OC2OC)CO"  
JSV  InChI             InChI                 1.03   "InChI=1S/C13H24O10S/c1-21-12-11(9(19)7(17)4(2-14)22-12)24-13-10(20)8(18)6(16)5(3-15)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10-,11-,12-,13+/m1/s1"  
JSV  InChIKey          InChI                 1.03   WAYOKHSZGNFKSX-VHGSIDFWSA-N  
JSV  SMILES_CANONICAL  CACTVS                3.385  "CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O"  
JSV  SMILES            CACTVS                3.385  "CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1S[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O"  
JSV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O"  
JSV  SMILES            "OpenEye OEToolkits"  2.0.7  "COC1C(C(C(C(O1)CO)O)O)SC2C(C(C(C(O2)CO)O)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
JSV  "SYSTEMATIC NAME"  ACDLabs               12.01  "methyl 2-S-beta-D-glucopyranosyl-2-thio-beta-D-glucopyranoside"  
JSV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2-methoxy-4,5-bis(oxidanyl)oxan-3-yl]sulfanyl-oxane-3,4,5-triol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JSV  "Create component"    2018-09-20  RCSB  
JSV  "Modify synonyms"     2019-05-23  RCSB  
JSV  "Initial release"     2019-05-29  RCSB  
JSV  "Other modification"  2020-07-03  RCSB  
JSV  "Obsolete component"  2020-07-17  RCSB  
##
