data_NAG
# 
_chem_comp.id                                    NAG 
_chem_comp.name                                  N-ACETYL-D-GLUCOSAMINE 
_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                         NAG 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-12-05 
_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                     NAG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8PCH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
NAG C1  C1  C 0 1 N N R 7.396 28.163 26.662 1.077  -0.385 0.121  C1  NAG 1  
NAG C2  C2  C 0 1 N N R 6.973 29.233 27.644 -0.208 0.112  0.785  C2  NAG 2  
NAG C3  C3  C 0 1 N N R 7.667 29.055 29.000 -1.404 -0.254 -0.100 C3  NAG 3  
NAG C4  C4  C 0 1 N N S 7.573 27.588 29.490 -1.149 0.280  -1.514 C4  NAG 4  
NAG C5  C5  C 0 1 N N R 7.902 26.592 28.373 0.208  -0.230 -2.004 C5  NAG 5  
NAG C6  C6  C 0 1 N N N 7.599 25.173 28.797 0.455  0.273  -3.428 C6  NAG 6  
NAG C7  C7  C 0 1 N N N 6.291 31.299 26.595 0.161  0.067  3.193  C7  NAG 7  
NAG C8  C8  C 0 1 N N N 6.684 32.649 26.036 0.006  -0.583 4.543  C8  NAG 8  
NAG N2  N2  N 0 1 N N N 7.268 30.545 27.089 -0.359 -0.520 2.097  N2  NAG 9  
NAG O1  O1  O 0 1 N Y N 6.676 28.363 25.419 2.194  -0.073 0.955  O1  NAG 10 
NAG O3  O3  O 0 1 N N N 7.038 29.909 29.947 -2.596 0.332  0.425  O3  NAG 11 
NAG O4  O4  O 0 1 N N N 8.494 27.358 30.574 -2.177 -0.177 -2.394 O4  NAG 12 
NAG O5  O5  O 0 1 N N N 7.104 26.875 27.206 1.242  0.247  -1.146 O5  NAG 13 
NAG O6  O6  O 0 1 N N N 6.232 25.040 29.165 1.719  -0.207 -3.890 O6  NAG 14 
NAG O7  O7  O 0 1 N N N 5.114 30.936 26.562 0.754  1.120  3.092  O7  NAG 15 
NAG H1  H1  H 0 1 N N N 8.484 28.195 26.464 1.019  -1.465 -0.017 H1  NAG 16 
NAG H2  H2  H 0 1 N N N 5.890 29.090 27.790 -0.161 1.194  0.905  H2  NAG 17 
NAG H3  H3  H 0 1 N N N 8.647 29.493 28.952 -1.514 -1.338 -0.133 H3  NAG 18 
NAG H4  H4  H 0 1 N N N 6.562 27.373 29.853 -1.143 1.369  -1.495 H4  NAG 19 
NAG H5  H5  H 0 1 N N N 8.984 26.574 28.140 0.208  -1.320 -2.001 H5  NAG 20 
NAG H61 1H6 H 0 1 N N N 8.256 24.956 29.674 -0.334 -0.090 -4.085 H61 NAG 21 
NAG H62 2H6 H 0 1 N N N 7.863 24.465 27.984 0.458  1.363  -3.432 H62 NAG 22 
NAG H81 1H8 H 0 1 N N N 7.609 32.549 25.422 0.488  0.033  5.301  H81 NAG 23 
NAG H82 2H8 H 0 1 N N N 6.846 33.280 26.906 -1.052 -0.686 4.778  H82 NAG 24 
NAG H83 3H8 H 0 1 N N N 5.817 33.062 25.505 0.472  -1.569 4.527  H83 NAG 25 
NAG HN2 HN2 H 0 1 N N N 8.184 30.888 26.926 -0.833 -1.363 2.178  HN2 NAG 26 
NAG HO1 HO1 H 0 1 N N N 6.941 27.691 24.802 2.982  -0.402 0.502  HO1 NAG 27 
NAG HO3 HO3 H 0 1 N N N 6.175 29.560 30.133 -3.317 0.084  -0.170 HO3 NAG 28 
NAG HO4 HO4 H 0 1 N N N 8.436 26.458 30.874 -1.974 0.176  -3.270 HO4 NAG 29 
NAG HO6 HO6 H 0 1 N N N 6.162 24.598 30.028 1.835  0.131  -4.788 HO6 NAG 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 
NAG C1 C2  SING N N 1  
NAG C1 O1  SING N N 2  
NAG C1 O5  SING N N 3  
NAG C1 H1  SING N N 4  
NAG C2 C3  SING N N 5  
NAG C2 N2  SING N N 6  
NAG C2 H2  SING N N 7  
NAG C3 C4  SING N N 8  
NAG C3 O3  SING N N 9  
NAG C3 H3  SING N N 10 
NAG C4 C5  SING N N 11 
NAG C4 O4  SING N N 12 
NAG C4 H4  SING N N 13 
NAG C5 C6  SING N N 14 
NAG C5 O5  SING N N 15 
NAG C5 H5  SING N N 16 
NAG C6 O6  SING N N 17 
NAG C6 H61 SING N N 18 
NAG C6 H62 SING N N 19 
NAG C7 C8  SING N N 20 
NAG C7 N2  SING N N 21 
NAG C7 O7  DOUB N N 22 
NAG C8 H81 SING N N 23 
NAG C8 H82 SING N N 24 
NAG C8 H83 SING N N 25 
NAG N2 HN2 SING N N 26 
NAG O1 HO1 SING N N 27 
NAG O3 HO3 SING N N 28 
NAG O4 HO4 SING N N 29 
NAG O6 HO6 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 
NAG SMILES           ACDLabs              10.04 O=C(NC1C(O)C(O)C(OC1O)CO)C                                                                                          
NAG InChI            InChI                1.02b InChI=1/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/f/h9H 
NAG InChIKey         InChI                1.02b OVRNDRQMDRJTHS-HEEJIFACDV                                                                                           
NAG SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O                                                                    
NAG SMILES           CACTVS               3.341 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O                                                                           
NAG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O                                                                    
NAG SMILES           "OpenEye OEToolkits" 1.5.0 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 
NAG "SYSTEMATIC NAME" ACDLabs              10.04 2-(acetylamino)-2-deoxy-beta-D-glucopyranose                               
NAG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide 
# 
