data_A1CCW
# 
_chem_comp.id                                    A1CCW 
_chem_comp.name                                  2-O-acetyl-6-deoxy-alpha-D-talopyranose 
_chem_comp.type                                  "D-saccharide, alpha linking" 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C8 H14 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-14 
_chem_comp.pdbx_modified_date                    2025-12-04 
_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                        206.193 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CCW 
_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        9OML 
_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 
A1CCW C15  C1   C 0 1 N N N N N N -4.622 -22.939 9.297  3.094  -0.362 -1.509 C15  A1CCW 1  
A1CCW C17  C2   C 0 1 N N S N N N -5.683 -20.020 7.206  0.233  1.544  -0.063 C17  A1CCW 2  
A1CCW C11  C3   C 0 1 N N S N N N -3.215 -19.944 7.504  0.576  -0.449 1.401  C11  A1CCW 3  
A1CCW C12  C4   C 0 1 N N R N N N -3.264 -21.072 8.456  1.543  -0.995 0.346  C12  A1CCW 4  
A1CCW C14  C5   C 0 1 N N R N N N -4.503 -21.934 8.210  2.172  0.176  -0.414 C14  A1CCW 5  
A1CCW C37  C6   C 0 1 N N S N N N -4.462 -19.128 7.434  -0.474 0.428  0.710  C37  A1CCW 6  
A1CCW C39  C7   C 0 1 N N N N N N -5.244 -17.149 8.524  -2.523 -0.007 -0.426 C39  A1CCW 7  
A1CCW C40  C8   C 0 1 N N N N N N -5.641 -16.363 9.760  -3.392 -0.799 -1.368 C40  A1CCW 8  
A1CCW O10  O1   O 0 1 N N N N N N -2.150 -19.009 7.853  -0.071 -1.536 2.065  O10  A1CCW 9  
A1CCW O13  O2   O 0 1 N N N N N N -3.263 -20.646 9.829  0.830  -1.829 -0.569 O13  A1CCW 10 
A1CCW O16  O3   O 0 1 N N N N N N -5.769 -21.120 8.174  1.140  0.968  -1.006 O16  A1CCW 11 
A1CCW O38  O4   O 0 1 N N N N N N -4.697 -18.436 8.659  -1.253 -0.382 -0.209 O38  A1CCW 12 
A1CCW O41  O5   O 0 1 N N N N N N -5.399 -16.631 7.469  -2.970 0.966  0.134  O41  A1CCW 13 
A1CCW H151 H1   H 0 0 N N N N N N -3.705 -23.545 9.339  2.516  -0.976 -2.201 H151 A1CCW 14 
A1CCW H153 H2   H 0 0 N N N N N N -4.766 -22.424 10.258 3.542  0.472  -2.050 H153 A1CCW 15 
A1CCW H152 H3   H 0 0 N N N N N N -5.484 -23.593 9.099  3.881  -0.967 -1.058 H152 A1CCW 16 
A1CCW O1   O6   O 0 1 N Y N N N N -5.660 -20.415 6.212  0.956  2.372  0.849  O1   A1CCW 17 
A1CCW H171 H5   H 0 0 N N N N N N -6.558 -19.378 7.388  -0.507 2.145  -0.591 H171 A1CCW 18 
A1CCW H111 H6   H 0 0 N N N N N N -3.012 -20.347 6.501  1.128  0.147  2.128  H111 A1CCW 19 
A1CCW H121 H7   H 0 0 N N N N N N -2.381 -21.705 8.283  2.326  -1.575 0.835  H121 A1CCW 20 
A1CCW H141 H8   H 0 0 N N N N N N -4.385 -22.454 7.248  2.749  0.790  0.278  H141 A1CCW 21 
A1CCW H371 H9   H 0 0 N N N N N N -4.383 -18.413 6.602  -1.133 0.865  1.460  H371 A1CCW 22 
A1CCW H402 H10  H 0 0 N N N N N N -6.032 -15.380 9.460  -3.910 -1.582 -0.814 H402 A1CCW 23 
A1CCW H403 H11  H 0 0 N N N N N N -6.417 -16.914 10.311 -4.124 -0.137 -1.831 H403 A1CCW 24 
A1CCW H401 H12  H 0 0 N N N N N N -4.761 -16.226 10.405 -2.772 -1.252 -2.142 H401 A1CCW 25 
A1CCW H2   H13  H 0 1 N N N N N N -1.325 -19.476 7.912  0.536  -2.136 2.519  H2   A1CCW 26 
A1CCW H131 H131 H 0 0 N N N N N N -3.295 -21.407 10.397 1.382  -2.210 -1.266 H131 A1CCW 27 
A1CCW H1   H14  H 0 1 N N N N N N -6.419 -20.969 6.073  1.430  3.102  0.428  H1   A1CCW 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 
A1CCW C17 C37  SING N N 1  
A1CCW C17 O16  SING N N 2  
A1CCW C37 C11  SING N N 3  
A1CCW C37 O38  SING N N 4  
A1CCW O41 C39  DOUB N N 5  
A1CCW C11 O10  SING N N 6  
A1CCW C11 C12  SING N N 7  
A1CCW O16 C14  SING N N 8  
A1CCW C14 C12  SING N N 9  
A1CCW C14 C15  SING N N 10 
A1CCW C12 O13  SING N N 11 
A1CCW C39 O38  SING N N 12 
A1CCW C39 C40  SING N N 13 
A1CCW C15 H151 SING N N 14 
A1CCW C15 H153 SING N N 15 
A1CCW C15 H152 SING N N 16 
A1CCW C17 O1   SING N N 17 
A1CCW C17 H171 SING N N 18 
A1CCW C11 H111 SING N N 19 
A1CCW C12 H121 SING N N 20 
A1CCW C14 H141 SING N N 21 
A1CCW C37 H371 SING N N 22 
A1CCW C40 H402 SING N N 23 
A1CCW C40 H403 SING N N 24 
A1CCW C40 H401 SING N N 25 
A1CCW O10 H2   SING N N 26 
A1CCW O13 H131 SING N N 27 
A1CCW O1  H1   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 
A1CCW SMILES           ACDLabs              14.52   "OC1OC(C)C(O)C(O)C1OC(C)=O"                                                                      
A1CCW InChI            InChI                1.06    "InChI=1S/C8H14O6/c1-3-5(10)6(11)7(8(12)13-3)14-4(2)9/h3,5-8,10-12H,1-2H3/t3-,5+,6+,7+,8+/m1/s1" 
A1CCW InChIKey         InChI                1.06    JAMRSAWASNAFCK-FDQSEENZSA-N                                                                      
A1CCW SMILES_CANONICAL CACTVS               3.385   "C[C@H]1O[C@H](O)[C@@H](OC(C)=O)[C@@H](O)[C@H]1O"                                                
A1CCW SMILES           CACTVS               3.385   "C[CH]1O[CH](O)[CH](OC(C)=O)[CH](O)[CH]1O"                                                       
A1CCW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H]1[C@@H]([C@@H]([C@@H](C(O1)O)OC(=O)C)O)O"                                                
A1CCW SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1C(C(C(C(O1)O)OC(=O)C)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 
A1CCW "SYSTEMATIC NAME" ACDLabs              14.52   2-O-acetyl-6-deoxy-alpha-D-talopyranose                                        
A1CCW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(3~{S},4~{S},5~{R},6~{R})-6-methyl-2,4,5-tris(oxidanyl)oxan-3-yl] ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CCW "Create component"   2025-05-14 RCSB 
A1CCW "Other modification" 2025-05-15 RCSB 
A1CCW "Initial release"    2025-10-29 RCSB 
A1CCW "Other modification" 2025-12-04 RCSB 
# 
