data_Z4Y
# 
_chem_comp.id                                    Z4Y 
_chem_comp.name                                  6-thio-alpha-D-mannopyranose 
_chem_comp.type                                  "D-saccharide, alpha linking" 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H12 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "6-thio-alpha-D-mannose; 6-thio-D-mannose; 6-thio-mannose" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-12-17 
_chem_comp.pdbx_modified_date                    2023-08-03 
_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                        196.221 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Z4Y 
_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        3BVV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 Z4Y 6-thio-alpha-D-mannose PDB ? 
2 Z4Y 6-thio-D-mannose       PDB ? 
3 Z4Y 6-thio-mannose         PDB ? 
# 
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 
Z4Y O1  O1  O 0 1 N Y N 29.920 67.596 15.679 -0.444 -1.903 -1.498 O1  Z4Y 1  
Z4Y C1  C1  C 0 1 N N S 30.191 68.340 16.871 -0.621 -1.721 -0.091 C1  Z4Y 2  
Z4Y O5  O2  O 0 1 N N N 28.959 68.355 17.662 0.507  -1.026 0.444  O5  Z4Y 3  
Z4Y C5  C2  C 0 1 N N S 28.527 67.000 18.017 0.734  0.257  -0.142 C5  Z4Y 4  
Z4Y C6  C3  C 0 1 N N N 27.027 66.945 18.375 1.976  0.892  0.486  C6  Z4Y 5  
Z4Y S6  S1  S 0 1 N N N 26.647 67.441 20.072 3.439  -0.094 0.064  S1  Z4Y 6  
Z4Y C4  C4  C 0 1 N N S 29.562 66.414 18.999 -0.481 1.154  0.109  C4  Z4Y 7  
Z4Y O4  O3  O 0 1 N N N 29.001 65.215 19.593 -0.280 2.418  -0.526 O4  Z4Y 8  
Z4Y C3  C5  C 0 1 N N S 30.893 66.268 18.195 -1.730 0.483  -0.469 C3  Z4Y 9  
Z4Y O3  O4  O 0 1 N N N 31.956 65.615 18.922 -2.880 1.278  -0.175 O3  Z4Y 10 
Z4Y C2  C6  C 0 1 N N S 31.337 67.662 17.659 -1.890 -0.904 0.162  C2  Z4Y 11 
Z4Y O2  O5  O 0 1 N N N 31.779 68.530 18.723 -2.096 -0.766 1.570  O2  Z4Y 12 
Z4Y HO1 H1O H 0 1 N Y N 30.701 67.566 15.140 0.343  -2.413 -1.732 HO1 Z4Y 13 
Z4Y H1  H11 H 0 1 N N N 30.491 69.369 16.622 -0.712 -2.694 0.393  H1  Z4Y 14 
Z4Y H5  H21 H 0 1 N N N 28.627 66.400 17.101 0.887  0.144  -1.216 H5  Z4Y 15 
Z4Y H61 H31 H 0 1 N N N 26.485 67.615 17.691 2.099  1.906  0.103  H61 Z4Y 16 
Z4Y H62 H32 H 0 1 N N N 26.676 65.912 18.231 1.860  0.924  1.569  H62 Z4Y 17 
Z4Y HS6 H1S H 0 1 N Y N 25.354 67.308 20.110 4.438  0.571  0.671  H1S Z4Y 18 
Z4Y H4  H41 H 0 1 N N N 29.733 67.158 19.791 -0.609 1.301  1.182  H4  Z4Y 19 
Z4Y HO4 H3O H 0 1 N Y N 29.627 64.840 20.202 -1.013 3.038  -0.407 HO4 Z4Y 20 
Z4Y H3  H51 H 0 1 N N N 30.659 65.653 17.313 -1.623 0.382  -1.549 H3  Z4Y 21 
Z4Y HO3 H4O H 0 1 N Y N 32.730 65.562 18.373 -3.709 0.911  -0.512 HO3 Z4Y 22 
Z4Y H2  H61 H 0 1 N N N 32.171 67.498 16.961 -2.745 -1.411 -0.284 H2  Z4Y 23 
Z4Y HO2 H5O H 0 1 N Y N 32.482 68.110 19.204 -2.201 -1.607 2.036  HO2 Z4Y 24 
# 
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 
Z4Y O1  C1  SING N N 1  
Z4Y C1  O5  SING N N 2  
Z4Y C1  C2  SING N N 3  
Z4Y O5  C5  SING N N 4  
Z4Y C5  C6  SING N N 5  
Z4Y C5  C4  SING N N 6  
Z4Y C6  S6  SING N N 7  
Z4Y C4  O4  SING N N 8  
Z4Y C4  C3  SING N N 9  
Z4Y C3  O3  SING N N 10 
Z4Y C3  C2  SING N N 11 
Z4Y C2  O2  SING N N 12 
Z4Y C1  H1  SING N N 13 
Z4Y C5  H5  SING N N 14 
Z4Y C6  H61 SING N N 15 
Z4Y C6  H62 SING N N 16 
Z4Y S6  HS6 SING N N 17 
Z4Y C4  H4  SING N N 18 
Z4Y O4  HO4 SING N N 19 
Z4Y C3  H3  SING N N 20 
Z4Y O3  HO3 SING N N 21 
Z4Y C2  H2  SING N N 22 
Z4Y O2  HO2 SING N N 23 
Z4Y HO1 O1  SING N N 24 
# 
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 
Z4Y SMILES           ACDLabs              12.01 "OC1C(O)C(OC(O)C1O)CS"                                                                
Z4Y InChI            InChI                1.03  "InChI=1S/C6H12O5S/c7-3-2(1-12)11-6(10)5(9)4(3)8/h2-10,12H,1H2/t2-,3-,4+,5+,6+/m1/s1" 
Z4Y InChIKey         InChI                1.03  OMLRWUJGVBOYQP-PQMKYFCFSA-N                                                           
Z4Y SMILES_CANONICAL CACTVS               3.370 "O[C@H]1O[C@H](CS)[C@@H](O)[C@H](O)[C@@H]1O"                                          
Z4Y SMILES           CACTVS               3.370 "O[CH]1O[CH](CS)[CH](O)[CH](O)[CH]1O"                                                 
Z4Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)S"                                     
Z4Y SMILES           "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(C(O1)O)O)O)O)S"                                                            
# 
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 
Z4Y "SYSTEMATIC NAME" ACDLabs              12.01 6-thio-alpha-D-mannopyranose                              
Z4Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3S,4S,5S,6S)-6-(sulfanylmethyl)oxane-2,3,4,5-tetrol" 
# 
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 
Z4Y "CARBOHYDRATE ISOMER"                 D        PDB ? 
Z4Y "CARBOHYDRATE RING"                   pyranose PDB ? 
Z4Y "CARBOHYDRATE ANOMER"                 alpha    PDB ? 
Z4Y "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 
Z4Y "Create component"         2012-12-17 RCSB 
Z4Y "Initial release"          2018-08-01 RCSB 
Z4Y "Other modification"       2020-07-03 RCSB 
Z4Y "Modify synonyms"          2020-07-17 RCSB 
Z4Y "Modify linking type"      2020-07-17 RCSB 
Z4Y "Modify atom id"           2020-07-17 RCSB 
Z4Y "Modify component atom id" 2020-07-17 RCSB 
Z4Y "Modify leaving atom flag" 2020-07-17 RCSB 
Z4Y "Other modification"       2023-08-03 RCSB 
# 
