data_TGA
# 
_chem_comp.id                                    TGA 
_chem_comp.name                                  "2-sulfanylethyl beta-D-galactopyranoside" 
_chem_comp.type                                  D-saccharide 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C8 H16 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               GAL 
_chem_comp.pdbx_synonyms                         
;METHANETHIOSULFONYL-GALACTOSIDE; 2-sulfanylethyl beta-D-galactoside; 2-sulfanylethyl D-galactoside; 2-sulfanylethyl
galactoside
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-01-19 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        240.274 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TGA 
_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        2Y5Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              Y 
# 
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 TGA METHANETHIOSULFONYL-GALACTOSIDE      PDB ? 
2 TGA "2-sulfanylethyl beta-D-galactoside" PDB ? 
3 TGA "2-sulfanylethyl D-galactoside"      PDB ? 
4 TGA "2-sulfanylethyl galactoside"        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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
TGA O2   O2   O 0 1 N N N N N N 34.532 112.045 165.652 -0.850 2.819  0.418  O2   TGA 1  
TGA C2   C2   C 0 1 N N R N N N 35.751 111.946 166.395 -1.138 1.508  -0.071 C2   TGA 2  
TGA C3   C3   C 0 1 N N S N N N 36.941 112.290 165.487 -2.467 1.023  0.516  C3   TGA 3  
TGA O3   O3   O 0 1 N N N N N N 36.937 113.686 165.174 -3.526 1.871  0.067  O3   TGA 4  
TGA C4   C4   C 0 1 N N R N N N 38.271 111.906 166.148 -2.727 -0.412 0.047  C4   TGA 5  
TGA O4   O4   O 0 1 N N N N N N 38.526 112.763 167.268 -2.859 -0.433 -1.376 O4   TGA 6  
TGA C5   C5   C 0 1 N N R N N N 38.227 110.451 166.622 -1.550 -1.298 0.464  C5   TGA 7  
TGA C6   C6   C 0 1 N N N N N N 39.594 109.903 167.083 -1.773 -2.720 -0.053 C6   TGA 8  
TGA O6   O6   O 0 1 N N N N N N 39.744 109.969 168.506 -0.735 -3.573 0.434  O6   TGA 9  
TGA O5   O5   O 0 1 N N N N N N 37.180 110.345 167.599 -0.341 -0.774 -0.090 O5   TGA 10 
TGA C1   C1   C 0 1 N N R N N N 35.893 110.523 166.958 -0.022 0.548  0.351  C1   TGA 11 
TGA O1   O1   O 0 1 N N N N N N 34.852 110.245 167.897 1.211  0.962  -0.239 O1   TGA 12 
TGA C13  C13  C 0 1 N N N N N N 35.013 108.900 168.389 2.343  0.198  0.182  C13  TGA 13 
TGA C14  C14  C 0 1 N N N N N N 34.743 108.863 169.901 3.601  0.727  -0.509 C14  TGA 14 
TGA S15  S15  S 0 1 N N N N N N 33.281 107.864 170.387 5.038  -0.244 0.025  S15  TGA 15 
TGA H    H    H 0 1 N Y N N N N 33.322 107.628 171.665 6.054  0.322  -0.650 H    TGA 16 
TGA HO2  H2   H 0 1 N Y N N N N 33.796 112.067 166.252 -0.021 3.189  0.086  HO2  TGA 17 
TGA H2   HA   H 0 1 N N N N N N 35.734 112.658 167.233 -1.207 1.532  -1.159 H2   TGA 18 
TGA H3   H3   H 0 1 N N N N N N 36.838 111.710 164.558 -2.416 1.048  1.604  H3   TGA 19 
TGA H1   H1   H 0 1 N N N N N N 35.815 109.822 166.114 0.073  0.556  1.437  H1   TGA 20 
TGA HO3  HB   H 0 1 N Y N N N N 36.936 114.191 165.978 -3.423 2.798  0.323  HO3  TGA 21 
TGA H4   H4   H 0 1 N N N N N N 39.076 112.021 165.407 -3.644 -0.785 0.503  H4   TGA 22 
TGA HO4  HC   H 0 1 N Y N N N N 38.582 112.241 168.060 -3.584 0.112  -1.712 HO4  TGA 23 
TGA H5   H5   H 0 1 N N N N N N 37.992 109.791 165.774 -1.474 -1.314 1.551  H5   TGA 24 
TGA H61  H61C H 0 1 N N N N N N 39.676 108.852 166.769 -2.738 -3.087 0.297  H61  TGA 25 
TGA H62  H62C H 0 1 N N N N N N 40.382 110.521 166.627 -1.759 -2.717 -1.143 H62  TGA 26 
TGA HO6  H6   H 0 1 N Y N N N N 40.668 109.984 168.727 -0.812 -4.492 0.145  HO6  TGA 27 
TGA H131 H131 H 0 0 N N N N N N 34.302 108.236 167.875 2.458  0.284  1.262  H131 TGA 28 
TGA H132 H132 H 0 0 N N N N N N 36.042 108.563 168.195 2.194  -0.848 -0.085 H132 TGA 29 
TGA H141 H141 H 0 0 N N N N N N 35.627 108.428 170.391 3.486  0.640  -1.590 H141 TGA 30 
TGA H142 H142 H 0 0 N N N N N N 34.536 109.898 170.211 3.750  1.773  -0.242 H142 TGA 31 
# 
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 
TGA O2  C2   SING N N 1  
TGA C2  C3   SING N N 2  
TGA C2  C1   SING N N 3  
TGA C3  O3   SING N N 4  
TGA C3  C4   SING N N 5  
TGA C4  O4   SING N N 6  
TGA C4  C5   SING N N 7  
TGA C5  C6   SING N N 8  
TGA C5  O5   SING N N 9  
TGA C6  O6   SING N N 10 
TGA O5  C1   SING N N 11 
TGA C1  O1   SING N N 12 
TGA O1  C13  SING N N 13 
TGA C13 C14  SING N N 14 
TGA C14 S15  SING N N 15 
TGA S15 H    SING N N 16 
TGA O2  HO2  SING N N 17 
TGA C2  H2   SING N N 18 
TGA C3  H3   SING N N 19 
TGA C1  H1   SING N N 20 
TGA O3  HO3  SING N N 21 
TGA C4  H4   SING N N 22 
TGA O4  HO4  SING N N 23 
TGA C5  H5   SING N N 24 
TGA C6  H61  SING N N 25 
TGA C6  H62  SING N N 26 
TGA O6  HO6  SING N N 27 
TGA C13 H131 SING N N 28 
TGA C13 H132 SING N N 29 
TGA C14 H141 SING N N 30 
TGA C14 H142 SING N N 31 
# 
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 
TGA SMILES_CANONICAL CACTVS               3.352 "OC[C@H]1O[C@@H](OCCS)[C@H](O)[C@@H](O)[C@H]1O"                                                  
TGA SMILES           CACTVS               3.352 "OC[CH]1O[CH](OCCS)[CH](O)[CH](O)[CH]1O"                                                         
TGA SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C(CS)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O"                                               
TGA SMILES           "OpenEye OEToolkits" 1.6.1 "C(CS)OC1C(C(C(C(O1)CO)O)O)O"                                                                    
TGA InChI            InChI                1.03  "InChI=1S/C8H16O6S/c9-3-4-5(10)6(11)7(12)8(14-4)13-1-2-15/h4-12,15H,1-3H2/t4-,5+,6+,7-,8-/m1/s1" 
TGA InChIKey         InChI                1.03  HUYFGRHVKQZODJ-DWOUCZDBSA-N                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           TGA 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.6.1 
_pdbx_chem_comp_identifier.identifier        "(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxane-3,4,5-triol" 
# 
_pdbx_chem_comp_related.comp_id             TGA 
_pdbx_chem_comp_related.related_comp_id     GAL 
_pdbx_chem_comp_related.relationship_type   "Carbohydrate core" 
_pdbx_chem_comp_related.details             ? 
# 
loop_
_pdbx_chem_comp_atom_related.ordinal 
_pdbx_chem_comp_atom_related.comp_id 
_pdbx_chem_comp_atom_related.atom_id 
_pdbx_chem_comp_atom_related.related_comp_id 
_pdbx_chem_comp_atom_related.related_atom_id 
_pdbx_chem_comp_atom_related.related_type 
1  TGA C1  GAL C1  "Carbohydrate core" 
2  TGA C2  GAL C2  "Carbohydrate core" 
3  TGA C3  GAL C3  "Carbohydrate core" 
4  TGA C4  GAL C4  "Carbohydrate core" 
5  TGA C5  GAL C5  "Carbohydrate core" 
6  TGA C6  GAL C6  "Carbohydrate core" 
7  TGA O1  GAL O1  "Carbohydrate core" 
8  TGA O2  GAL O2  "Carbohydrate core" 
9  TGA O3  GAL O3  "Carbohydrate core" 
10 TGA O4  GAL O4  "Carbohydrate core" 
11 TGA O5  GAL O5  "Carbohydrate core" 
12 TGA O6  GAL O6  "Carbohydrate core" 
13 TGA H1  GAL H1  "Carbohydrate core" 
14 TGA HO2 GAL HO2 "Carbohydrate core" 
15 TGA H3  GAL H3  "Carbohydrate core" 
16 TGA H4  GAL H4  "Carbohydrate core" 
17 TGA H5  GAL H5  "Carbohydrate core" 
18 TGA HO6 GAL HO6 "Carbohydrate core" 
19 TGA H61 GAL H61 "Carbohydrate core" 
20 TGA H62 GAL H62 "Carbohydrate core" 
21 TGA H2  GAL H2  "Carbohydrate core" 
22 TGA HO3 GAL HO3 "Carbohydrate core" 
23 TGA HO4 GAL HO4 "Carbohydrate core" 
# 
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 
TGA "CARBOHYDRATE ISOMER"                 D        PDB ? 
TGA "CARBOHYDRATE RING"                   pyranose PDB ? 
TGA "CARBOHYDRATE ANOMER"                 beta     PDB ? 
TGA "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 
TGA "Create component"         2011-01-19 EBI  
TGA "Modify descriptor"        2011-06-04 RCSB 
TGA "Other modification"       2020-07-03 RCSB 
TGA "Modify parent residue"    2020-07-17 RCSB 
TGA "Modify name"              2020-07-17 RCSB 
TGA "Modify synonyms"          2020-07-17 RCSB 
TGA "Modify internal type"     2020-07-17 RCSB 
TGA "Modify linking type"      2020-07-17 RCSB 
TGA "Modify atom id"           2020-07-17 RCSB 
TGA "Modify component atom id" 2020-07-17 RCSB 
TGA "Modify leaving atom flag" 2020-07-17 RCSB 
TGA "Modify PCM"               2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            TGA 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           Carbohydrate 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               S15 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
