data_A1AUW
# 
_chem_comp.id                                    A1AUW 
_chem_comp.name                                  "2-O-{[(1R,2R)-2-amino-1-hydroxy-3-oxopropoxy]sulfonyl}-beta-D-galactopyranose" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H17 N O11 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-11 
_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                        347.296 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AUW 
_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        9BES 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1AUW C02 C1  C 0 1 N N R N N N 6.478 -52.874 -85.971 -3.193 1.304  0.268  C02 A1AUW 1  
A1AUW C03 C2  C 0 1 N N N N N N 7.673 -53.777 -85.744 -4.277 1.880  -0.605 C03 A1AUW 2  
A1AUW C06 C3  C 0 1 N N R N N N 6.952 -51.418 -86.122 -2.893 -0.131 -0.170 C06 A1AUW 3  
A1AUW C13 C4  C 0 1 N N R N N N 5.637 -47.700 -82.725 1.009  -0.286 -0.312 C13 A1AUW 4  
A1AUW C14 C5  C 0 1 N N R N N N 5.750 -46.185 -82.659 2.254  -1.176 -0.312 C14 A1AUW 5  
A1AUW C17 C6  C 0 1 N N R N N N 5.610 -46.158 -80.227 3.710  0.729  -0.373 C17 A1AUW 6  
A1AUW C18 C7  C 0 1 N N N N N N 6.380 -45.893 -78.969 4.893  1.374  0.352  C18 A1AUW 7  
A1AUW C20 C8  C 0 1 N N R N N N 5.104 -47.606 -80.286 2.523  1.696  -0.375 C20 A1AUW 8  
A1AUW C22 C9  C 0 1 N N S N N N 4.661 -48.051 -81.652 1.325  1.020  -1.048 C22 A1AUW 9  
A1AUW N01 N1  N 0 1 N N N N N N 5.570 -53.126 -84.885 -3.639 1.306  1.668  N01 A1AUW 10 
A1AUW O04 O1  O 0 1 N N N N N N 7.850 -54.832 -86.417 -5.314 2.254  -0.113 O04 A1AUW 11 
A1AUW O07 O2  O 0 1 N N N N N N 8.064 -51.234 -85.272 -4.076 -0.923 -0.046 O07 A1AUW 12 
A1AUW O08 O3  O 0 1 N N N N N N 5.967 -50.377 -85.930 -1.865 -0.677 0.659  O08 A1AUW 13 
A1AUW O10 O4  O 0 1 N N N N N N 6.353 -48.380 -85.813 -0.173 -2.289 0.970  O10 A1AUW 14 
A1AUW O11 O5  O 0 1 N N N N N N 4.691 -49.984 -84.475 -1.863 -2.478 -0.863 O11 A1AUW 15 
A1AUW O12 O6  O 0 1 N N N N N N 5.293 -48.185 -84.083 -0.062 -0.961 -0.975 O12 A1AUW 16 
A1AUW O15 O7  O 0 1 N N N N N N 6.396 -45.656 -83.751 1.984  -2.373 0.422  O15 A1AUW 17 
A1AUW O16 O8  O 0 1 N N N N N N 6.447 -45.816 -81.384 3.339  -0.476 0.300  O16 A1AUW 18 
A1AUW O19 O9  O 0 1 N N N N N N 6.524 -44.491 -78.822 6.035  0.521  0.253  O19 A1AUW 19 
A1AUW O21 O10 O 0 1 N N N N N N 6.140 -48.492 -79.827 2.184  2.039  0.970  O21 A1AUW 20 
A1AUW O23 O11 O 0 1 N N N N N N 4.448 -49.487 -81.591 0.191  1.888  -0.989 O23 A1AUW 21 
A1AUW S09 S1  S 0 1 N N N N N N 6.070 -49.396 -84.723 -0.995 -1.713 -0.037 S09 A1AUW 22 
A1AUW H1  H1  H 0 1 N N N N N N 6.000 -53.172 -86.916 -2.291 1.909  0.174  H1  A1AUW 23 
A1AUW H2  H2  H 0 1 N N N N N N 8.394 -53.512 -84.985 -4.126 1.959  -1.672 H2  A1AUW 24 
A1AUW H3  H3  H 0 1 N N N N N N 7.314 -51.327 -87.157 -2.562 -0.132 -1.208 H3  A1AUW 25 
A1AUW H4  H4  H 0 1 N N N N N N 6.615 -48.121 -82.448 0.720  -0.064 0.715  H4  A1AUW 26 
A1AUW H5  H5  H 0 1 N N N N N N 4.728 -45.781 -82.610 2.519  -1.431 -1.338 H5  A1AUW 27 
A1AUW H6  H6  H 0 1 N N N N N N 4.729 -45.499 -80.230 3.993  0.499  -1.400 H6  A1AUW 28 
A1AUW H7  H7  H 0 1 N N N N N N 5.835 -46.303 -78.106 5.118  2.337  -0.107 H7  A1AUW 29 
A1AUW H8  H8  H 0 1 N N N N N N 7.372 -46.364 -79.034 4.639  1.522  1.401  H8  A1AUW 30 
A1AUW H9  H9  H 0 1 N N N N N N 4.242 -47.685 -79.607 2.790  2.598  -0.925 H9  A1AUW 31 
A1AUW H10 H10 H 0 1 N N N N N N 3.704 -47.559 -81.880 1.564  0.803  -2.089 H10 A1AUW 32 
A1AUW H11 H11 H 0 1 N N N N N N 5.324 -54.095 -84.874 -3.782 2.248  2.001  H11 A1AUW 33 
A1AUW H12 H12 H 0 1 N N N N N N 6.010 -52.884 -84.020 -4.475 0.752  1.781  H12 A1AUW 34 
A1AUW H14 H14 H 0 1 N N N N N N 8.376 -50.340 -85.347 -4.428 -0.967 0.853  H14 A1AUW 35 
A1AUW H15 H15 H 0 1 N N N N N N 6.442 -44.711 -83.665 2.731  -2.986 0.463  H15 A1AUW 36 
A1AUW H16 H16 H 0 1 N N N N N N 7.011 -44.304 -78.028 6.824  0.868  0.691  H16 A1AUW 37 
A1AUW H17 H17 H 0 1 N N N N N N 6.429 -48.221 -78.964 2.900  2.468  1.459  H17 A1AUW 38 
A1AUW H18 H18 H 0 1 N N N N N N 4.491 -49.851 -82.467 0.321  2.736  -1.437 H18 A1AUW 39 
# 
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 
A1AUW O04 C03 DOUB N N 1  
A1AUW C06 C02 SING N N 2  
A1AUW C06 O08 SING N N 3  
A1AUW C06 O07 SING N N 4  
A1AUW C02 C03 SING N N 5  
A1AUW C02 N01 SING N N 6  
A1AUW O08 S09 SING N N 7  
A1AUW O10 S09 DOUB N N 8  
A1AUW S09 O11 DOUB N N 9  
A1AUW S09 O12 SING N N 10 
A1AUW O12 C13 SING N N 11 
A1AUW O15 C14 SING N N 12 
A1AUW C13 C14 SING N N 13 
A1AUW C13 C22 SING N N 14 
A1AUW C14 O16 SING N N 15 
A1AUW C22 O23 SING N N 16 
A1AUW C22 C20 SING N N 17 
A1AUW O16 C17 SING N N 18 
A1AUW C20 C17 SING N N 19 
A1AUW C20 O21 SING N N 20 
A1AUW C17 C18 SING N N 21 
A1AUW C18 O19 SING N N 22 
A1AUW C02 H1  SING N N 23 
A1AUW C03 H2  SING N N 24 
A1AUW C06 H3  SING N N 25 
A1AUW C13 H4  SING N N 26 
A1AUW C14 H5  SING N N 27 
A1AUW C17 H6  SING N N 28 
A1AUW C18 H7  SING N N 29 
A1AUW C18 H8  SING N N 30 
A1AUW C20 H9  SING N N 31 
A1AUW C22 H10 SING N N 32 
A1AUW N01 H11 SING N N 33 
A1AUW N01 H12 SING N N 34 
A1AUW O07 H14 SING N N 35 
A1AUW O15 H15 SING N N 36 
A1AUW O19 H16 SING N N 37 
A1AUW O21 H17 SING N N 38 
A1AUW O23 H18 SING N N 39 
# 
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 
A1AUW SMILES           ACDLabs              14.52   "OC1OC(CO)C(O)C(O)C1OS(=O)(=O)OC(O)C(N)C=O"                                                                                        
A1AUW InChI            InChI                1.06    "InChI=1S/C9H17NO11S/c10-3(1-11)8(15)21-22(17,18)20-7-6(14)5(13)4(2-12)19-9(7)16/h1,3-9,12-16H,2,10H2/t3-,4-,5+,6+,7-,8-,9-/m1/s1" 
A1AUW InChIKey         InChI                1.06    SVOHLIRUYCRLII-YVRYLLMOSA-N                                                                                                        
A1AUW SMILES_CANONICAL CACTVS               3.385   "N[C@H](C=O)[C@H](O)O[S](=O)(=O)O[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O"                                                         
A1AUW SMILES           CACTVS               3.385   "N[CH](C=O)[CH](O)O[S](=O)(=O)O[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O"                                                                 
A1AUW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)OS(=O)(=O)O[C@H]([C@@H](C=O)N)O)O)O)O"                                                   
A1AUW SMILES           "OpenEye OEToolkits" 3.1.0.0 "C(C1C(C(C(C(O1)O)OS(=O)(=O)OC(C(C=O)N)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 
A1AUW "SYSTEMATIC NAME" ACDLabs              14.52   "2-O-{[(1R,2R)-2-amino-1-hydroxy-3-oxopropoxy]sulfonyl}-beta-D-galactopyranose"                                                                        
A1AUW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(1~{R},2~{R})-2-azanyl-1-oxidanyl-3-oxidanylidene-propyl] [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] sulfate" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AUW 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_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               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AUW "Create component" 2024-06-11 RCSB 
A1AUW "Modify PCM"       2024-10-29 RCSB 
A1AUW "Initial release"  2025-08-27 RCSB 
# 
