data_NAA
# 
_chem_comp.id                                    NAA 
_chem_comp.name                                  N-ACETYL-D-ALLOSAMINE 
_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                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                     NAA 
_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        1LLO 
_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 
NAA C1  C1  C 0 1 N N R 12.225 47.189 19.498 0.925  -0.441 0.185  C1  NAA 1  
NAA C2  C2  C 0 1 N N R 11.053 47.723 20.368 -0.244 0.315  0.820  C2  NAA 2  
NAA C3  C3  C 0 1 N N S 9.719  47.702 19.543 -1.469 0.203  -0.093 C3  NAA 3  
NAA C4  C4  C 0 1 N N S 9.957  48.438 18.201 -1.075 0.669  -1.500 C4  NAA 4  
NAA C5  C5  C 0 1 N N R 11.160 47.691 17.540 0.156  -0.113 -1.959 C5  NAA 5  
NAA C6  C6  C 0 1 N N N 11.503 48.071 16.095 0.536  0.323  -3.375 C6  NAA 6  
NAA C7  C7  C 0 1 N N N 10.685 47.368 22.807 0.053  0.200  3.236  C7  NAA 7  
NAA C8  C8  C 0 1 N N N 10.443 48.774 22.978 -0.265 -0.401 4.581  C8  NAA 8  
NAA N2  N2  N 0 1 N N N 10.953 46.933 21.553 -0.553 -0.269 2.128  N2  NAA 9  
NAA O1  O1  O 0 1 N Y N 13.434 47.411 20.212 2.063  -0.366 1.046  O1  NAA 10 
NAA O3  O3  O 0 1 N N N 9.303  46.365 19.243 -1.908 -1.155 -0.144 O3  NAA 11 
NAA O4  O4  O 0 1 N N N 8.763  48.214 17.450 -2.156 0.433  -2.404 O4  NAA 12 
NAA O5  O5  O 0 1 N N N 12.347 47.966 18.298 1.247  0.139  -1.076 O5  NAA 13 
NAA O6  O6  O 0 1 N N N 11.927 49.412 16.046 1.682  -0.411 -3.810 O6  NAA 14 
NAA O7  O7  O 0 1 N N N 10.646 46.592 23.816 0.854  1.106  3.151  O7  NAA 15 
NAA H1  H1  H 0 1 N N N 12.037 46.114 19.265 0.646  -1.485 0.043  H1  NAA 16 
NAA H2  H2  H 0 1 N N N 11.246 48.780 20.665 0.024  1.364  0.944  H2  NAA 17 
NAA H3  H3  H 0 1 N N N 8.927  48.195 20.153 -2.272 0.833  0.288  H3  NAA 18 
NAA H4  H4  H 0 1 N N N 10.173 49.528 18.282 -0.843 1.734  -1.478 H4  NAA 19 
NAA H5  H5  H 0 1 N N N 10.833 46.625 17.530 -0.070 -1.179 -1.958 H5  NAA 20 
NAA H61 1H6 H 0 1 N N N 12.250 47.377 15.644 -0.296 0.130  -4.051 H61 NAA 21 
NAA H62 2H6 H 0 1 N N N 10.657 47.871 15.396 0.766  1.389  -3.377 H62 NAA 22 
NAA H81 1H8 H 0 1 N N N 10.222 49.132 24.010 0.317  0.104  5.352  H81 NAA 23 
NAA H82 2H8 H 0 1 N N N 11.301 49.350 22.561 -1.327 -0.280 4.791  H82 NAA 24 
NAA H83 3H8 H 0 1 N N N 9.624  49.095 22.291 -0.014 -1.461 4.573  H83 NAA 25 
NAA HN2 HN2 H 0 1 N N N 11.091 45.924 21.496 -1.194 -0.994 2.196  HN2 NAA 26 
NAA HO1 HO1 H 0 1 N N N 14.150 47.084 19.680 2.775  -0.853 0.610  HO1 NAA 27 
NAA HO3 HO3 H 0 1 N N N 8.495  46.352 18.743 -2.670 -1.180 -0.738 HO3 NAA 28 
NAA HO4 HO4 H 0 1 N N N 8.909  48.665 16.626 -1.863 0.735  -3.274 HO4 NAA 29 
NAA HO6 HO6 H 0 1 N N N 12.139 49.647 15.150 1.888  -0.105 -4.704 HO6 NAA 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 
NAA C1 C2  SING N N 1  
NAA C1 O1  SING N N 2  
NAA C1 O5  SING N N 3  
NAA C1 H1  SING N N 4  
NAA C2 C3  SING N N 5  
NAA C2 N2  SING N N 6  
NAA C2 H2  SING N N 7  
NAA C3 C4  SING N N 8  
NAA C3 O3  SING N N 9  
NAA C3 H3  SING N N 10 
NAA C4 C5  SING N N 11 
NAA C4 O4  SING N N 12 
NAA C4 H4  SING N N 13 
NAA C5 C6  SING N N 14 
NAA C5 O5  SING N N 15 
NAA C5 H5  SING N N 16 
NAA C6 O6  SING N N 17 
NAA C6 H61 SING N N 18 
NAA C6 H62 SING N N 19 
NAA C7 C8  SING N N 20 
NAA C7 N2  SING N N 21 
NAA C7 O7  DOUB N N 22 
NAA C8 H81 SING N N 23 
NAA C8 H82 SING N N 24 
NAA C8 H83 SING N N 25 
NAA N2 HN2 SING N N 26 
NAA O1 HO1 SING N N 27 
NAA O3 HO3 SING N N 28 
NAA O4 HO4 SING N N 29 
NAA 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 
NAA SMILES           ACDLabs              10.04 O=C(NC1C(O)C(O)C(OC1O)CO)C                                                                                          
NAA 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 
NAA InChIKey         InChI                1.02b OVRNDRQMDRJTHS-MBTJLHIMDD                                                                                           
NAA SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@H]1O                                                                     
NAA SMILES           CACTVS               3.341 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O                                                                           
NAA 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                                                                   
NAA 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 
NAA "SYSTEMATIC NAME" ACDLabs              10.04 2-(acetylamino)-2-deoxy-beta-D-allopyranose                                
NAA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide 
# 
