data_A1AAJ
# 
_chem_comp.id                                    A1AAJ 
_chem_comp.name                                  N-Acetyl-D-Talosamine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H15 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-15 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        221.208 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AAJ 
_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        8VCO 
_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 
A1AAJ C10  C1  C 0 1 N N S N N N 5.696 -13.298 15.593 0.483  1.514  -0.751 C10  A1AAJ 1  
A1AAJ C01  C2  C 0 1 N N N N N N 1.750 -13.728 18.173 -3.422 -1.304 -1.460 C01  A1AAJ 2  
A1AAJ C02  C3  C 0 1 N N N N N N 2.610 -13.992 16.939 -2.735 -0.237 -0.647 C02  A1AAJ 3  
A1AAJ C05  C4  C 0 1 N N S N N N 4.238 -13.077 15.215 -0.740 0.997  0.012  C05  A1AAJ 4  
A1AAJ C06  C5  C 0 1 N N R N N N 4.045 -11.891 14.370 -0.285 0.407  1.350  C06  A1AAJ 5  
A1AAJ C07  C6  C 0 1 N N R N N N 4.711 -10.700 14.906 0.745  -0.696 1.086  C07  A1AAJ 6  
A1AAJ C08  C7  C 0 1 N N R N N N 6.187 -11.006 15.132 1.910  -0.114 0.281  C08  A1AAJ 7  
A1AAJ C12  C8  C 0 1 N N N N N N 6.949 -9.798  15.642 2.914  -1.224 -0.039 C12  A1AAJ 8  
A1AAJ N04  N1  N 0 1 N N N N N N 3.421 -12.916 16.395 -1.408 -0.040 -0.778 N04  A1AAJ 9  
A1AAJ O03  O1  O 0 1 N N N N N N 2.611 -15.056 16.438 -3.375 0.444  0.125  O03  A1AAJ 10 
A1AAJ O09  O2  O 0 1 N N N N N N 6.348 -12.096 16.076 1.413  0.445  -0.937 O09  A1AAJ 11 
A1AAJ O11  O3  O 0 1 N N N N N N 6.388 -13.688 14.460 1.103  2.562  -0.004 O11  A1AAJ 12 
A1AAJ O13  O4  O 0 1 N N N N N N 8.273 -10.184 15.815 4.056  -0.660 -0.687 O13  A1AAJ 13 
A1AAJ O14  O5  O 0 1 N N N N N N 4.112 -10.300 16.108 0.132  -1.753 0.345  O14  A1AAJ 14 
A1AAJ O15  O6  O 0 1 N N N N N N 2.683 -11.648 14.220 -1.410 -0.142 2.038  O15  A1AAJ 15 
A1AAJ H101 H1  H 0 0 N N N N N N 5.745 -14.080 16.365 0.170  1.896  -1.723 H101 A1AAJ 16 
A1AAJ H013 H2  H 0 0 N N N N N N 1.206 -14.645 18.444 -3.412 -2.244 -0.908 H013 A1AAJ 17 
A1AAJ H011 H3  H 0 0 N N N N N N 2.395 -13.423 19.010 -4.453 -1.006 -1.653 H011 A1AAJ 18 
A1AAJ H012 H4  H 0 0 N N N N N N 1.030 -12.926 17.953 -2.898 -1.433 -2.407 H012 A1AAJ 19 
A1AAJ H051 H5  H 0 0 N N N N N N 3.894 -13.963 14.661 -1.431 1.820  0.192  H051 A1AAJ 20 
A1AAJ H061 H6  H 0 0 N N N N N N 4.479 -12.106 13.383 0.168  1.190  1.959  H061 A1AAJ 21 
A1AAJ H071 H7  H 0 0 N N N N N N 4.639 -9.889  14.166 1.115  -1.084 2.035  H071 A1AAJ 22 
A1AAJ H081 H8  H 0 0 N N N N N N 6.624 -11.303 14.167 2.402  0.664  0.865  H081 A1AAJ 23 
A1AAJ H122 H9  H 0 0 N N N N N N 6.889 -8.979  14.910 3.224  -1.710 0.886  H122 A1AAJ 24 
A1AAJ H121 H10 H 0 0 N N N N N N 6.526 -9.464  16.601 2.447  -1.957 -0.696 H121 A1AAJ 25 
A1AAJ H041 H11 H 0 0 N N N N N N 3.413 -12.029 16.856 -0.895 -0.585 -1.396 H041 A1AAJ 26 
A1AAJ H111 H12 H 0 0 N N N N N N 5.996 -14.477 14.105 1.887  2.937  -0.429 H111 A1AAJ 27 
A1AAJ H131 H13 H 0 0 N N N N N N 8.779 -9.447  16.135 4.735  -1.308 -0.920 H131 A1AAJ 28 
A1AAJ H141 H14 H 0 0 N N N N N N 3.193 -10.112 15.957 0.727  -2.487 0.141  H141 A1AAJ 29 
A1AAJ H151 H15 H 0 0 N N N N N N 2.556 -10.881 13.674 -1.194 -0.534 2.896  H151 A1AAJ 30 
# 
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 
A1AAJ C02 C01  SING N N 1  
A1AAJ O03 C02  DOUB N N 2  
A1AAJ N04 C02  SING N N 3  
A1AAJ C05 N04  SING N N 4  
A1AAJ C06 C05  SING N N 5  
A1AAJ C10 O09  SING N N 6  
A1AAJ O11 C10  SING N N 7  
A1AAJ O09 C08  SING N N 8  
A1AAJ C12 C08  SING N N 9  
A1AAJ O13 C12  SING N N 10 
A1AAJ C08 C07  SING N N 11 
A1AAJ O14 C07  SING N N 12 
A1AAJ C07 C06  SING N N 13 
A1AAJ O15 C06  SING N N 14 
A1AAJ C05 C10  SING N N 15 
A1AAJ C10 H101 SING N N 16 
A1AAJ C01 H013 SING N N 17 
A1AAJ C01 H011 SING N N 18 
A1AAJ C01 H012 SING N N 19 
A1AAJ C05 H051 SING N N 20 
A1AAJ C06 H061 SING N N 21 
A1AAJ C07 H071 SING N N 22 
A1AAJ C08 H081 SING N N 23 
A1AAJ C12 H122 SING N N 24 
A1AAJ C12 H121 SING N N 25 
A1AAJ N04 H041 SING N N 26 
A1AAJ O11 H111 SING N N 27 
A1AAJ O13 H131 SING N N 28 
A1AAJ O14 H141 SING N N 29 
A1AAJ O15 H151 SING N N 30 
# 
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 
A1AAJ SMILES           ACDLabs              12.01 "OC1OC(CO)C(O)C(O)C1NC(C)=O"                                                                                     
A1AAJ InChI            InChI                1.06  "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6+,7-,8-/m1/s1" 
A1AAJ InChIKey         InChI                1.06  OVRNDRQMDRJTHS-DWOUCZDBSA-N                                                                                      
A1AAJ SMILES_CANONICAL CACTVS               3.385 "CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O"                                                              
A1AAJ SMILES           CACTVS               3.385 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O"                                                                      
A1AAJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O"                                                                
A1AAJ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NC1C(C(C(OC1O)CO)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 
A1AAJ "SYSTEMATIC NAME" ACDLabs              12.01 2-acetamido-2-deoxy-beta-D-galactopyranose                                                         
A1AAJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{S},3~{S},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AAJ "Create component"              2023-12-15 RCSB 
A1AAJ "Modify model coordinates code" 2024-01-16 RCSB 
A1AAJ "Initial release"               2024-12-18 RCSB 
# 
