data_A1APD
# 
_chem_comp.id                                    A1APD 
_chem_comp.name                                  2,6-di-O-sulfo-alpha-D-galactopyranose 
_chem_comp.type                                  "D-saccharide, alpha linking" 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H12 O12 S2" 
_chem_comp.mon_nstd_parent_comp_id               GLA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-20 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        340.282 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1APD 
_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        9BAV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1APD O4  O1  O 0 1 N N N N N N -17.258 15.261 15.924 -0.104 -1.968 1.047  O4  A1APD 1  
A1APD O50 O2  O 0 1 N N N N N N -19.054 11.344 17.315 -5.025 -1.008 -0.033 O50 A1APD 2  
A1APD S6  S1  S 0 1 N N N N N N -20.529 11.672 17.158 -4.648 0.353  0.127  S6  A1APD 3  
A1APD O51 O3  O 0 1 N N N N N N -21.063 10.954 15.932 -5.366 1.432  -0.456 O51 A1APD 4  
A1APD O52 O4  O 0 1 N Y N N N N -21.351 10.996 18.246 -4.618 0.617  1.626  O52 A1APD 5  
A1APD O6  O5  O 0 1 N N N N N N -20.809 13.348 17.147 -3.217 0.465  -0.379 O6  A1APD 6  
A1APD C6  C1  C 0 1 N N N N N N -19.701 14.209 17.143 -2.394 -0.654 -0.046 C6  A1APD 7  
A1APD C5  C2  C 0 1 N N R N N N -19.788 15.107 15.921 -0.985 -0.434 -0.602 C5  A1APD 8  
A1APD O5  O6  O 0 1 N N N N N N -20.173 16.470 16.361 -0.384 0.686  0.051  O5  A1APD 9  
A1APD C1  C3  C 0 1 N N S N N N -19.988 17.545 15.314 0.931  0.996  -0.414 C1  A1APD 10 
A1APD O1  O7  O 0 1 N Y N N N N -20.964 17.364 14.335 0.887  1.273  -1.815 O1  A1APD 11 
A1APD C2  C4  C 0 1 N N R N N N -18.608 17.463 14.693 1.856  -0.196 -0.157 C2  A1APD 12 
A1APD O2  O8  O 0 1 N N N N N N -18.331 18.485 13.691 3.158  0.090  -0.673 O2  A1APD 13 
A1APD S2  S2  S 0 1 N N N N N N -17.873 20.036 14.149 4.123  0.650  0.362  S2  A1APD 14 
A1APD O54 O9  O 0 1 N N N N N N -18.617 21.053 13.312 5.282  1.060  -0.352 O54 A1APD 15 
A1APD O55 O10 O 0 1 N N N N N N -16.438 20.394 13.773 3.366  1.526  1.185  O55 A1APD 16 
A1APD O53 O11 O 0 1 N Y N N N N -18.166 20.271 15.623 4.554  -0.509 1.250  O53 A1APD 17 
A1APD C3  C5  C 0 1 N N S N N N -18.460 16.111 14.081 1.287  -1.434 -0.858 C3  A1APD 18 
A1APD O3  O12 O 0 1 N N N N N N -17.189 16.002 13.421 2.105  -2.568 -0.564 O3  A1APD 19 
A1APD C4  C6  C 0 1 N N R N N N -18.484 15.049 15.117 -0.137 -1.684 -0.353 C4  A1APD 20 
A1APD HO4 H1  H 0 1 N Y N N N N -17.214 14.607 16.611 0.421  -2.746 1.278  HO4 A1APD 21 
A1APD H61 H2  H 0 1 N N N N N N -18.774 13.619 17.104 -2.344 -0.759 1.038  H61 A1APD 22 
A1APD H62 H3  H 0 1 N N N N N N -19.706 14.824 18.055 -2.818 -1.560 -0.479 H62 A1APD 23 
A1APD H5  H4  H 0 1 N N N N N N -20.590 14.717 15.277 -1.044 -0.242 -1.673 H5  A1APD 24 
A1APD H1  H5  H 0 1 N N N N N N -20.102 18.529 15.793 1.308  1.870  0.118  H1  A1APD 25 
A1APD HO1 H6  H 0 1 N Y N N N N -21.825 17.417 14.732 0.318  2.018  -2.052 HO1 A1APD 26 
A1APD H2  H7  H 0 1 N N N N N N -17.868 17.556 15.502 1.921  -0.383 0.914  H2  A1APD 27 
A1APD H3  H8  H 0 1 N N N N N N -19.276 15.943 13.363 1.268  -1.266 -1.935 H3  A1APD 28 
A1APD HO3 H9  H 0 1 N Y N N N N -17.105 15.138 13.035 1.803  -3.389 -0.976 HO3 A1APD 29 
A1APD H4  H10 H 0 1 N N N N N N -18.424 14.067 14.625 -0.570 -2.530 -0.887 H4  A1APD 30 
A1APD H6  H11 H 0 1 N Y N N N N -21.930 10.353 17.853 -5.485 0.569  2.051  H6  A1APD 31 
A1APD H7  H12 H 0 1 N Y N N N N -18.757 21.009 15.715 5.174  -0.260 1.949  H7  A1APD 32 
# 
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 
A1APD O54 S2  DOUB N N 1  
A1APD O3  C3  SING N N 2  
A1APD O2  S2  SING N N 3  
A1APD O2  C2  SING N N 4  
A1APD O55 S2  DOUB N N 5  
A1APD C3  C2  SING N N 6  
A1APD C3  C4  SING N N 7  
A1APD S2  O53 SING N N 8  
A1APD O1  C1  SING N N 9  
A1APD C2  C1  SING N N 10 
A1APD C4  C5  SING N N 11 
A1APD C4  O4  SING N N 12 
A1APD C1  O5  SING N N 13 
A1APD C5  O5  SING N N 14 
A1APD C5  C6  SING N N 15 
A1APD O51 S6  DOUB N N 16 
A1APD C6  O6  SING N N 17 
A1APD O6  S6  SING N N 18 
A1APD S6  O50 DOUB N N 19 
A1APD S6  O52 SING N N 20 
A1APD O4  HO4 SING N N 21 
A1APD C6  H61 SING N N 22 
A1APD C6  H62 SING N N 23 
A1APD C5  H5  SING N N 24 
A1APD C1  H1  SING N N 25 
A1APD O1  HO1 SING N N 26 
A1APD C2  H2  SING N N 27 
A1APD C3  H3  SING N N 28 
A1APD O3  HO3 SING N N 29 
A1APD C4  H4  SING N N 30 
A1APD O52 H6  SING N N 31 
A1APD O53 H7  SING N N 32 
# 
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 
A1APD SMILES           ACDLabs              12.01 "OC1OC(COS(=O)(=O)O)C(O)C(O)C1OS(=O)(=O)O"                                                                                           
A1APD InChI            InChI                1.06  "InChI=1S/C6H12O12S2/c7-3-2(1-16-19(10,11)12)17-6(9)5(4(3)8)18-20(13,14)15/h2-9H,1H2,(H,10,11,12)(H,13,14,15)/t2-,3+,4+,5-,6+/m1/s1" 
A1APD InChIKey         InChI                1.06  RKCHVCSZBOFYKE-PHYPRBDBSA-N                                                                                                          
A1APD SMILES_CANONICAL CACTVS               3.385 "O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O"                                                                   
A1APD SMILES           CACTVS               3.385 "O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O[S](O)(=O)=O"                                                                        
A1APD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)OS(=O)(=O)O)O)O)OS(=O)(=O)O"                                                                
A1APD SMILES           "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(C(O1)O)OS(=O)(=O)O)O)O)OS(=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 
A1APD "SYSTEMATIC NAME" ACDLabs              12.01 2,6-di-O-sulfo-alpha-D-galactopyranose                                                                
A1APD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{S},3~{R},4~{S},5~{R},6~{R})-2,4,5-tris(oxidanyl)-6-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate" 
# 
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 
A1APD "CARBOHYDRATE ANOMER"                 alpha    PDB ? 
A1APD "CARBOHYDRATE ISOMER"                 D        PDB ? 
A1APD "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose   PDB ? 
A1APD "CARBOHYDRATE RING"                   pyranose PDB ? 
# 
_pdbx_chem_comp_related.comp_id             A1APD 
_pdbx_chem_comp_related.related_comp_id     GLA 
_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  A1APD O4  GLA O4  "Carbohydrate core" 
2  A1APD O6  GLA O6  "Carbohydrate core" 
3  A1APD C6  GLA C6  "Carbohydrate core" 
4  A1APD C5  GLA C5  "Carbohydrate core" 
5  A1APD O5  GLA O5  "Carbohydrate core" 
6  A1APD C1  GLA C1  "Carbohydrate core" 
7  A1APD O1  GLA O1  "Carbohydrate core" 
8  A1APD C2  GLA C2  "Carbohydrate core" 
9  A1APD O2  GLA O2  "Carbohydrate core" 
10 A1APD C3  GLA C3  "Carbohydrate core" 
11 A1APD O3  GLA O3  "Carbohydrate core" 
12 A1APD C4  GLA C4  "Carbohydrate core" 
13 A1APD HO4 GLA HO4 "Carbohydrate core" 
14 A1APD H61 GLA H61 "Carbohydrate core" 
15 A1APD H62 GLA H62 "Carbohydrate core" 
16 A1APD H5  GLA H5  "Carbohydrate core" 
17 A1APD H1  GLA H1  "Carbohydrate core" 
18 A1APD HO1 GLA HO1 "Carbohydrate core" 
19 A1APD H2  GLA H2  "Carbohydrate core" 
20 A1APD H3  GLA H3  "Carbohydrate core" 
21 A1APD HO3 GLA HO3 "Carbohydrate core" 
22 A1APD H4  GLA H4  "Carbohydrate core" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1APD "Create component"    2024-04-20 RCSB 
A1APD "Modify linking type" 2024-05-15 RCSB 
A1APD "Other modification"  2024-05-15 RCSB 
A1APD "Initial release"     2025-08-27 RCSB 
# 
