data_A1EJ0
# 
_chem_comp.id                                    A1EJ0 
_chem_comp.name                                  N-Acetylglucosamine 
_chem_comp.type                                  D-saccharide 
_chem_comp.pdbx_type                             ATOMS 
_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                     2025-01-18 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                     A1EJ0 
_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        9LFQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EJ0 C4  C1  C 0 1 N N S N N N -32.482 -21.768 35.404 1.117  -0.144 -0.430 C4  A1EJ0 1  
A1EJ0 C1  C2  C 0 1 N N N N N N -31.042 -21.477 32.721 -2.099 1.927  -0.259 C1  A1EJ0 2  
A1EJ0 C5  C3  C 0 1 N N R N N N -33.159 -22.238 36.693 2.540  0.151  0.050  C5  A1EJ0 3  
A1EJ0 C6  C4  C 0 1 N N N N N N -32.346 -23.283 37.439 3.431  -1.063 -0.220 C6  A1EJ0 4  
A1EJ0 C7  C5  C 0 1 N N N N N N -34.555 -22.519 32.373 -2.671 -1.192 -0.161 C7  A1EJ0 5  
A1EJ0 C8  C6  C 0 1 N N N N N N -35.761 -21.708 31.992 -3.141 -2.356 0.674  C8  A1EJ0 6  
A1EJ0 C2  C7  C 0 1 N N R N N N -32.159 -22.448 32.954 -1.221 0.732  -0.525 C2  A1EJ0 7  
A1EJ0 C3  C8  C 0 1 N N R N N N -32.208 -22.905 34.421 0.226  1.070  -0.160 C3  A1EJ0 8  
A1EJ0 N2  N1  N 0 1 N N N N N N -33.424 -21.828 32.562 -1.677 -0.400 0.287  N2  A1EJ0 9  
A1EJ0 O5  O1  O 0 1 N N N N N N -33.354 -21.107 37.542 3.054  1.285  -0.652 O5  A1EJ0 10 
A1EJ0 O3  O2  O 0 1 N N N N N N -30.958 -23.510 34.741 0.300  1.416  1.224  O3  A1EJ0 11 
A1EJ0 O4  O3  O 0 1 N N N N N N -31.258 -21.125 35.747 0.603  -1.278 0.271  O4  A1EJ0 12 
A1EJ0 O1  O4  O 0 1 N N N N N N -31.200 -20.336 32.370 -3.012 1.843  0.528  O1  A1EJ0 13 
A1EJ0 O6  O5  O 0 1 N N N N N N -30.974 -22.915 37.514 4.729  -0.833 0.332  O6  A1EJ0 14 
A1EJ0 O7  O6  O 0 1 N N N N N N -34.606 -23.740 32.495 -3.188 -0.969 -1.235 O7  A1EJ0 15 
A1EJ0 H4  H1  H 0 1 N N N N N N -33.150 -21.045 34.912 1.131  -0.354 -1.500 H4  A1EJ0 16 
A1EJ0 H1  H2  H 0 1 N N N N N N -30.031 -21.822 32.878 -1.912 2.859  -0.771 H1  A1EJ0 17 
A1EJ0 H5  H3  H 0 1 N N N N N N -34.133 -22.677 36.431 2.526  0.361  1.119  H5  A1EJ0 18 
A1EJ0 H61 H4  H 0 1 N N N N N N -32.745 -23.387 38.459 2.991  -1.947 0.241  H61 A1EJ0 19 
A1EJ0 H62 H5  H 0 1 N N N N N N -32.430 -24.245 36.913 3.516  -1.219 -1.296 H62 A1EJ0 20 
A1EJ0 H81 H6  H 0 1 N N N N N N -36.625 -22.376 31.857 -3.944 -2.876 0.153  H81 A1EJ0 21 
A1EJ0 H82 H7  H 0 1 N N N N N N -35.981 -20.982 32.788 -2.311 -3.043 0.840  H82 A1EJ0 22 
A1EJ0 H83 H8  H 0 1 N N N N N N -35.561 -21.173 31.052 -3.507 -1.990 1.634  H83 A1EJ0 23 
A1EJ0 H2  H9  H 0 1 N N N N N N -31.986 -23.335 32.327 -1.277 0.467  -1.581 H2  A1EJ0 24 
A1EJ0 H3  H10 H 0 1 N N N N N N -33.013 -23.648 34.521 0.565  1.911  -0.764 H3  A1EJ0 25 
A1EJ0 HN2 H11 H 0 1 N N N N N N -33.445 -20.837 32.428 -1.264 -0.578 1.146  HN2 A1EJ0 26 
A1EJ0 HO5 H12 H 0 1 N Y N N N N -33.774 -21.384 38.348 3.095  1.169  -1.611 HO5 A1EJ0 27 
A1EJ0 HO3 H13 H 0 1 N Y N N N N -30.968 -23.800 35.646 0.012  0.713  1.822  HO3 A1EJ0 28 
A1EJ0 HO4 H14 H 0 1 N Y N N N N -31.431 -20.419 36.358 0.562  -1.162 1.230  HO4 A1EJ0 29 
A1EJ0 HO6 H15 H 0 1 N Y N N N N -30.491 -23.585 37.984 5.348  -1.564 0.198  HO6 A1EJ0 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 
A1EJ0 C8 C7  SING N N 1  
A1EJ0 O1 C1  DOUB N N 2  
A1EJ0 C7 O7  DOUB N N 3  
A1EJ0 C7 N2  SING N N 4  
A1EJ0 N2 C2  SING N N 5  
A1EJ0 C1 C2  SING N N 6  
A1EJ0 C2 C3  SING N N 7  
A1EJ0 C3 O3  SING N N 8  
A1EJ0 C3 C4  SING N N 9  
A1EJ0 C4 O4  SING N N 10 
A1EJ0 C4 C5  SING N N 11 
A1EJ0 C5 C6  SING N N 12 
A1EJ0 C5 O5  SING N N 13 
A1EJ0 C6 O6  SING N N 14 
A1EJ0 C4 H4  SING N N 15 
A1EJ0 C1 H1  SING N N 16 
A1EJ0 C5 H5  SING N N 17 
A1EJ0 C6 H61 SING N N 18 
A1EJ0 C6 H62 SING N N 19 
A1EJ0 C8 H81 SING N N 20 
A1EJ0 C8 H82 SING N N 21 
A1EJ0 C8 H83 SING N N 22 
A1EJ0 C2 H2  SING N N 23 
A1EJ0 C3 H3  SING N N 24 
A1EJ0 N2 HN2 SING N N 25 
A1EJ0 O5 HO5 SING N N 26 
A1EJ0 O3 HO3 SING N N 27 
A1EJ0 O4 HO4 SING N N 28 
A1EJ0 O6 HO6 SING N N 29 
# 
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 
A1EJ0 InChI            InChI                1.06  "InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1" 
A1EJ0 InChIKey         InChI                1.06  MBLBDJOUHNCFQT-LXGUWJNJSA-N                                                                                   
A1EJ0 SMILES_CANONICAL CACTVS               3.385 "CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO"                                                               
A1EJ0 SMILES           CACTVS               3.385 "CC(=O)N[CH](C=O)[CH](O)[CH](O)[CH](O)CO"                                                                     
A1EJ0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O"                                                              
A1EJ0 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NC(C=O)C(C(C(CO)O)O)O"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1EJ0 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[(2~{R},3~{R},4~{S},5~{R})-3,4,5,6-tetrakis(oxidanyl)-1-oxidanylidene-hexan-2-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 
A1EJ0 "Create component" 2025-01-18 PDBC 
A1EJ0 "Initial release"  2025-09-24 RCSB 
# 
