data_U1Y
#

_chem_comp.id                                   U1Y
_chem_comp.name                                 "methyl 6-thio-beta-D-glucopyranoside"
_chem_comp.type                                 D-saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C7 H14 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-04-08
_chem_comp.pdbx_modified_date                   2020-07-17
_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                       210.248
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    U1Y
_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       6MI1
_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
U1Y  S6   S6   S  0  1  N  N  N  26.293  28.119  36.605  -3.507  -0.208   0.194  S6   U1Y   1  
U1Y  C1   C1   C  0  1  N  N  R  25.909  31.477  33.601   0.756  -1.195   0.195  C1   U1Y   2  
U1Y  O1   O1   O  0  1  N  N  N  24.688  31.256  32.968   1.032  -2.499  -0.320  O1   U1Y   3  
U1Y  C7   C7   C  0  1  N  N  N  24.477  32.433  32.162   0.113  -3.503   0.116  C7   U1Y   4  
U1Y  O5   O5   O  0  1  N  N  N  25.601  30.553  34.598  -0.495  -0.735  -0.318  O5   U1Y   5  
U1Y  C5   C5   C  0  1  N  N  S  26.501  30.393  35.636  -0.881   0.557   0.158  C5   U1Y   6  
U1Y  C4   C4   C  0  1  N  N  S  27.134  31.719  36.102   0.163   1.590  -0.272  C4   U1Y   7  
U1Y  O4   O4   O  0  1  N  N  N  28.497  31.613  36.604  -0.190   2.872   0.251  O4   U1Y   8  
U1Y  C3   C3   C  0  1  N  N  S  27.407  32.690  35.015   1.534   1.176   0.272  C3   U1Y   9  
U1Y  O3   O3   O  0  1  N  N  N  27.868  33.847  35.688   2.528   2.095  -0.185  O3   U1Y  10  
U1Y  C2   C2   C  0  1  N  N  R  26.160  32.848  34.231   1.867  -0.232  -0.233  C2   U1Y  11  
U1Y  O2   O2   O  0  1  N  N  N  26.441  33.849  33.292   3.111  -0.658   0.327  O2   U1Y  12  
U1Y  C6   C6   C  0  1  N  N  N  25.517  29.684  36.579  -2.242   0.932  -0.432  C6   U1Y  13  
U1Y  H1   H1   H  0  1  N  N  N  26.768  31.170  32.987   0.710  -1.236   1.283  H1   U1Y  14  
U1Y  H71  H71  H  0  1  N  N  N  23.524  32.342  31.621   0.142  -3.574   1.204  H71  U1Y  15  
U1Y  H72  H72  H  0  1  N  N  N  24.447  33.321  32.811  -0.895  -3.237  -0.204  H72  U1Y  16  
U1Y  H73  H73  H  0  1  N  N  N  25.300  32.535  31.439   0.390  -4.463  -0.318  H73  U1Y  17  
U1Y  H5   H5   H  0  1  N  N  N  27.303  29.692  35.362  -0.949   0.538   1.245  H5   U1Y  18  
U1Y  H4   H4   H  0  1  N  N  N  26.484  32.180  36.860   0.202   1.639  -1.360  H4   U1Y  19  
U1Y  HO4  HO4  H  0  1  N  Y  N  28.519  31.007  37.335   0.430   3.577   0.018  HO4  U1Y  20  
U1Y  H3   H3   H  0  1  N  N  N  28.197  32.290  34.362   1.509   1.177   1.362  H3   U1Y  21  
U1Y  HO3  HO3  H  0  1  N  Y  N  28.668  33.643  36.158   3.422   1.893   0.122  HO3  U1Y  22  
U1Y  H2   H2   H  0  1  N  N  N  25.320  33.122  34.886   1.941  -0.221  -1.320  H2   U1Y  23  
U1Y  HO2  HO2  H  0  1  N  Y  N  26.587  34.673  33.741   3.382  -1.545   0.054  HO2  U1Y  24  
U1Y  H61  H61  H  0  1  N  N  N  25.485  30.150  37.575  -2.198   0.864  -1.519  H61  U1Y  25  
U1Y  H62  H62  H  0  1  N  N  N  24.500  29.638  36.162  -2.496   1.951  -0.141  H62  U1Y  26  
U1Y  HS6  HS6  H  0  1  N  Y  N  25.512  27.443  37.394  -4.632   0.234  -0.397  HS6  U1Y  27  
#   #
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
U1Y  C7  O1   SING  N  N   1  
U1Y  O1  C1   SING  N  N   2  
U1Y  O2  C2   SING  N  N   3  
U1Y  C1  C2   SING  N  N   4  
U1Y  C1  O5   SING  N  N   5  
U1Y  C2  C3   SING  N  N   6  
U1Y  O5  C5   SING  N  N   7  
U1Y  C3  O3   SING  N  N   8  
U1Y  C3  C4   SING  N  N   9  
U1Y  C5  C4   SING  N  N  10  
U1Y  C5  C6   SING  N  N  11  
U1Y  C4  O4   SING  N  N  12  
U1Y  C6  S6   SING  N  N  13  
U1Y  C1  H1   SING  N  N  14  
U1Y  C7  H71  SING  N  N  15  
U1Y  C7  H72  SING  N  N  16  
U1Y  C7  H73  SING  N  N  17  
U1Y  C5  H5   SING  N  N  18  
U1Y  C4  H4   SING  N  N  19  
U1Y  O4  HO4  SING  N  N  20  
U1Y  C3  H3   SING  N  N  21  
U1Y  O3  HO3  SING  N  N  22  
U1Y  C2  H2   SING  N  N  23  
U1Y  O2  HO2  SING  N  N  24  
U1Y  C6  H61  SING  N  N  25  
U1Y  C6  H62  SING  N  N  26  
U1Y  S6  HS6  SING  N  N  27  
#   #
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
U1Y  SMILES            ACDLabs               12.01  "SCC1OC(C(C(C1O)O)O)OC"  
U1Y  InChI             InChI                 1.03   "InChI=1S/C7H14O5S/c1-11-7-6(10)5(9)4(8)3(2-13)12-7/h3-10,13H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1"  
U1Y  InChIKey          InChI                 1.03   XDEBRRDIMCXBPG-XUUWZHRGSA-N  
U1Y  SMILES_CANONICAL  CACTVS                3.385  "CO[C@@H]1O[C@H](CS)[C@@H](O)[C@H](O)[C@H]1O"  
U1Y  SMILES            CACTVS                3.385  "CO[CH]1O[CH](CS)[CH](O)[CH](O)[CH]1O"  
U1Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS)O)O)O"  
U1Y  SMILES            "OpenEye OEToolkits"  2.0.7  "COC1C(C(C(C(O1)CS)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
U1Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "methyl 6-thio-beta-D-glucopyranoside"  
U1Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{R},3~{R},4~{S},5~{S},6~{S})-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol"  
#   #
loop_
_pdbx_chem_comp_feature.comp_id
_pdbx_chem_comp_feature.type
_pdbx_chem_comp_feature.value
_pdbx_chem_comp_feature.source
_pdbx_chem_comp_feature.support
U1Y  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
U1Y  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
U1Y  "CARBOHYDRATE ANOMER"                  beta      PDB  ?  
U1Y  "CARBOHYDRATE PRIMARY CARBONYL GROUP"  aldose    PDB  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
U1Y  "Create component"          2020-04-08  RCSB  
U1Y  "Modify component atom id"  2020-07-17  RCSB  
U1Y  "Initial release"           2020-07-29  RCSB  
##
