data_A1APB
# 
_chem_comp.id                                    A1APB 
_chem_comp.name                                  2-O-sulfo-beta-D-galactopyranose 
_chem_comp.type                                  "D-saccharide, beta linking" 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H12 O9 S" 
_chem_comp.mon_nstd_parent_comp_id               GAL 
_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                        260.219 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1APB 
_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 
A1APB O7  O1  O 0 1 N N N N N N -15.373 16.609 12.775 -2.172 1.303  -0.876 O7  A1APB 1  
A1APB O8  O2  O 0 1 N N N N N N -13.597 17.725 13.800 -3.839 0.403  0.755  O8  A1APB 2  
A1APB O9  O3  O 0 1 N N N N N N -15.759 17.643 15.036 -2.997 -0.902 -1.018 O9  A1APB 3  
A1APB C1  C1  C 0 1 N N R N N N -16.337 14.191 15.889 0.448  1.104  0.489  C1  A1APB 4  
A1APB C2  C2  C 0 1 N N R N N N -14.855 14.693 15.906 -0.279 -0.213 0.206  C2  A1APB 5  
A1APB C3  C3  C 0 1 N N S N N N -13.935 13.531 16.095 0.550  -1.375 0.761  C3  A1APB 6  
A1APB C4  C4  C 0 1 N N R N N N -14.243 12.713 17.311 1.947  -1.336 0.134  C4  A1APB 7  
A1APB C5  C5  C 0 1 N N R N N N -15.653 12.124 17.167 2.589  0.025  0.420  C5  A1APB 8  
A1APB C6  C6  C 0 1 N N N N N N -16.007 11.260 18.347 3.961  0.094  -0.254 C6  A1APB 9  
A1APB O2  O4  O 0 1 N N N N N N -14.412 15.300 14.669 -1.561 -0.196 0.838  O2  A1APB 10 
A1APB O3  O5  O 0 1 N N N N N N -12.494 13.922 15.902 -0.085 -2.613 0.437  O3  A1APB 11 
A1APB O4  O6  O 0 1 N N N N N N -14.240 13.492 18.527 1.843  -1.527 -1.278 O4  A1APB 12 
A1APB O5  O7  O 0 1 N N N N N N -16.635 13.262 17.009 1.752  1.062  -0.095 O5  A1APB 13 
A1APB O6  O8  O 0 1 N N N N N N -16.154 9.892  18.021 4.608  1.315  0.108  O6  A1APB 14 
A1APB S1  S1  S 0 1 N N N N N N -14.797 16.851 14.160 -2.694 0.253  -0.073 S1  A1APB 15 
A1APB O1  O9  O 0 1 N Y N N N N -17.258 15.261 15.924 -0.292 2.188  -0.076 O1  A1APB 16 
A1APB H1  H1  H 0 1 N N N N N N -16.475 13.638 14.948 0.537  1.246  1.566  H1  A1APB 17 
A1APB H2  H2  H 0 1 N N N N N N -14.733 15.399 16.741 -0.404 -0.336 -0.870 H2  A1APB 18 
A1APB H3  H3  H 0 1 N N N N N N -14.155 12.863 15.249 0.634  -1.278 1.844  H3  A1APB 19 
A1APB H4  H4  H 0 1 N N N N N N -13.519 11.888 17.389 2.562  -2.127 0.564  H4  A1APB 20 
A1APB H5  H5  H 0 1 N N N N N N -15.680 11.507 16.257 2.706  0.153  1.496  H5  A1APB 21 
A1APB H61 H6  H 0 1 N N N N N N -15.210 11.355 19.099 4.569  -0.750 0.072  H61 A1APB 22 
A1APB H62 H7  H 0 1 N N N N N N -16.956 11.621 18.770 3.836  0.055  -1.336 H62 A1APB 23 
A1APB HO3 H8  H 0 1 N Y N N N N -11.939 13.161 16.029 0.387  -3.393 0.759  HO3 A1APB 24 
A1APB HO4 H9  H 0 1 N Y N N N N -14.440 12.928 19.265 2.692  -1.514 -1.741 HO4 A1APB 25 
A1APB HO6 H10 H 0 1 N Y N N N N -16.376 9.402  18.804 5.485  1.427  -0.284 HO6 A1APB 26 
A1APB HO1 H11 H 0 1 N Y N N N N -18.144 14.918 15.912 0.111  3.056  0.066  HO1 A1APB 27 
A1APB H6  H12 H 0 1 N N N N N N -15.413 18.517 15.177 -3.709 -0.720 -1.646 H6  A1APB 28 
# 
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 
A1APB O7 S1  DOUB N N 1  
A1APB O8 S1  DOUB N N 2  
A1APB S1 O2  SING N N 3  
A1APB S1 O9  SING N N 4  
A1APB O2 C2  SING N N 5  
A1APB C1 C2  SING N N 6  
A1APB C1 O5  SING N N 7  
A1APB O3 C3  SING N N 8  
A1APB C2 C3  SING N N 9  
A1APB C3 C4  SING N N 10 
A1APB O5 C5  SING N N 11 
A1APB C5 C4  SING N N 12 
A1APB C5 C6  SING N N 13 
A1APB C4 O4  SING N N 14 
A1APB O6 C6  SING N N 15 
A1APB C1 O1  SING N N 16 
A1APB C1 H1  SING N N 17 
A1APB C2 H2  SING N N 18 
A1APB C3 H3  SING N N 19 
A1APB C4 H4  SING N N 20 
A1APB C5 H5  SING N N 21 
A1APB C6 H61 SING N N 22 
A1APB C6 H62 SING N N 23 
A1APB O3 HO3 SING N N 24 
A1APB O4 HO4 SING N N 25 
A1APB O6 HO6 SING N N 26 
A1APB O1 HO1 SING N N 27 
A1APB O9 H6  SING N N 28 
# 
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 
A1APB SMILES           ACDLabs              12.01 "OC1OC(CO)C(O)C(O)C1OS(=O)(=O)O"                                                                            
A1APB InChI            InChI                1.06  "InChI=1S/C6H12O9S/c7-1-2-3(8)4(9)5(6(10)14-2)15-16(11,12)13/h2-10H,1H2,(H,11,12,13)/t2-,3+,4+,5-,6-/m1/s1" 
A1APB InChIKey         InChI                1.06  MOGKHCGKIJXABF-FPRJBGLDSA-N                                                                                 
A1APB SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@@H](O)[C@H](O[S](O)(=O)=O)[C@@H](O)[C@H]1O"                                                    
A1APB SMILES           CACTVS               3.385 "OC[CH]1O[CH](O)[CH](O[S](O)(=O)=O)[CH](O)[CH]1O"                                                           
A1APB 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)O"                                                
A1APB SMILES           "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(C(O1)O)OS(=O)(=O)O)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 
A1APB "SYSTEMATIC NAME" ACDLabs              12.01 2-O-sulfo-beta-D-galactopyranose                                                                     
A1APB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)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 
A1APB "CARBOHYDRATE ANOMER"                 beta     PDB ? 
A1APB "CARBOHYDRATE ISOMER"                 D        PDB ? 
A1APB "CARBOHYDRATE RING"                   pyranose PDB ? 
A1APB "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose   PDB ? 
# 
_pdbx_chem_comp_related.comp_id             A1APB 
_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  A1APB C1  GAL C1  "Carbohydrate core" 
2  A1APB C2  GAL C2  "Carbohydrate core" 
3  A1APB C3  GAL C3  "Carbohydrate core" 
4  A1APB C4  GAL C4  "Carbohydrate core" 
5  A1APB C5  GAL C5  "Carbohydrate core" 
6  A1APB C6  GAL C6  "Carbohydrate core" 
7  A1APB O2  GAL O2  "Carbohydrate core" 
8  A1APB O3  GAL O3  "Carbohydrate core" 
9  A1APB O4  GAL O4  "Carbohydrate core" 
10 A1APB O5  GAL O5  "Carbohydrate core" 
11 A1APB O6  GAL O6  "Carbohydrate core" 
12 A1APB O1  GAL O1  "Carbohydrate core" 
13 A1APB H1  GAL H1  "Carbohydrate core" 
14 A1APB H2  GAL H2  "Carbohydrate core" 
15 A1APB H3  GAL H3  "Carbohydrate core" 
16 A1APB H4  GAL H4  "Carbohydrate core" 
17 A1APB H5  GAL H5  "Carbohydrate core" 
18 A1APB H61 GAL H61 "Carbohydrate core" 
19 A1APB H62 GAL H62 "Carbohydrate core" 
20 A1APB HO3 GAL HO3 "Carbohydrate core" 
21 A1APB HO4 GAL HO4 "Carbohydrate core" 
22 A1APB HO6 GAL HO6 "Carbohydrate core" 
23 A1APB HO1 GAL HO1 "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 
A1APB "Create component"    2024-04-20 RCSB 
A1APB "Modify linking type" 2024-05-15 RCSB 
A1APB "Other modification"  2024-05-15 RCSB 
A1APB "Initial release"     2025-08-27 RCSB 
# 
