data_A2G
# 
_chem_comp.id                                    A2G 
_chem_comp.name                                  N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE 
_chem_comp.type                                  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                     A2G 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
A2G C1  C1  C 0 1 N N S 6.058 0.281  -6.131 2.537  0.687  1.054  C1  A2G 1  
A2G C2  C2  C 0 1 N N R 5.416 1.453  -5.489 2.098  0.388  -0.386 C2  A2G 2  
A2G C3  C3  C 0 1 N N R 4.858 2.422  -6.616 0.874  -0.535 -0.392 C3  A2G 3  
A2G C4  C4  C 0 1 N N R 5.883 2.556  -7.819 1.143  -1.784 0.455  C4  A2G 4  
A2G C5  C5  C 0 1 N N R 6.715 1.285  -8.107 1.618  -1.380 1.857  C5  A2G 5  
A2G C6  C6  C 0 1 N N N 7.956 1.541  -8.987 2.003  -2.575 2.721  C6  A2G 6  
A2G C7  C7  C 0 1 N N N 4.752 0.810  -3.256 2.816  2.293  -1.815 C7  A2G 7  
A2G C8  C8  C 0 1 N N N 3.718 0.075  -2.405 2.324  3.527  -2.497 C8  A2G 8  
A2G O   O   O 0 1 N N N 7.139 0.697  -6.911 2.771  -0.529 1.772  O   A2G 9  
A2G O1  O1  O 0 1 N Y N 5.061 -0.307 -6.939 1.570  1.507  1.708  O1  A2G 10 
A2G O3  O3  O 0 1 N N N 4.590 3.756  -6.141 0.571  -0.919 -1.731 O3  A2G 11 
A2G O4  O4  O 0 1 N N N 6.748 3.728  -7.705 2.148  -2.566 -0.194 O4  A2G 12 
A2G O6  O6  O 0 1 N N N ?     ?      ?      0.867  -3.407 2.872  O6  A2G 13 
A2G O7  O7  O 0 1 N N N 5.756 1.296  -2.752 3.996  1.978  -1.914 O7  A2G 14 
A2G N2  N2  N 0 1 N N N 4.453 0.835  -4.583 1.839  1.609  -1.116 N2  A2G 15 
A2G H1  H1  H 0 1 N N N 6.352 -0.455 -5.376 3.477  1.249  1.048  H1  A2G 16 
A2G H2  H2  H 0 1 N N N 6.136 1.914  -4.848 2.918  -0.106 -0.921 H2  A2G 17 
A2G H3  H3  H 0 1 N N N 3.925 2.010  -7.009 -0.003 -0.006 -0.001 H3  A2G 18 
A2G H4  H4  H 0 1 N N N 5.290 2.719  -8.722 0.244  -2.408 0.509  H4  A2G 19 
A2G H5  H5  H 0 1 N N N 6.079 0.571  -8.625 0.820  -0.838 2.378  H5  A2G 20 
A2G H61 1H6 H 0 1 N N N 8.166 2.595  -9.121 2.332  -2.234 3.703  H61 A2G 21 
A2G H62 2H6 H 0 1 N N N 7.793 1.125  -9.980 2.802  -3.140 2.242  H62 A2G 22 
A2G H81 1H8 H 0 1 N N N 2.790 -0.037 -2.954 2.850  4.434  -2.155 H81 A2G 23 
A2G H82 2H8 H 0 1 N N N 4.090 -0.914 -2.142 2.477  3.495  -3.587 H82 A2G 24 
A2G H83 3H8 H 0 1 N N N 3.526 0.631  -1.489 1.253  3.746  -2.361 H83 A2G 25 
A2G HO1 HO1 H 0 1 N N N 5.472 -1.058 -7.350 1.382  2.243  1.107  HO1 A2G 26 
A2G HO3 HO3 H 0 1 N N N 4.256 4.335  -6.815 1.357  -1.374 -2.072 HO3 A2G 27 
A2G HO4 HO4 H 0 1 N N N 7.026 3.909  -6.774 2.202  -3.400 0.295  HO4 A2G 28 
A2G HO6 HO6 H 0 1 N N N 0.764 0.157  -0.541 0.719  -3.517 3.827  HO6 A2G 29 
A2G HN2 HN2 H 0 1 N N N 3.637 0.379  -4.922 0.894  1.981  -1.115 HN2 A2G 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 
A2G C1 C2  SING N N 1  
A2G C1 O   SING N N 2  
A2G C1 O1  SING N N 3  
A2G C1 H1  SING N N 4  
A2G C2 C3  SING N N 5  
A2G C2 N2  SING N N 6  
A2G C2 H2  SING N N 7  
A2G C3 C4  SING N N 8  
A2G C3 O3  SING N N 9  
A2G C3 H3  SING N N 10 
A2G C4 C5  SING N N 11 
A2G C4 O4  SING N N 12 
A2G C4 H4  SING N N 13 
A2G C5 C6  SING N N 14 
A2G C5 O   SING N N 15 
A2G C5 H5  SING N N 16 
A2G C6 O6  SING N N 17 
A2G C6 H61 SING N N 18 
A2G C6 H62 SING N N 19 
A2G C7 C8  SING N N 20 
A2G C7 O7  DOUB N N 21 
A2G C7 N2  SING N N 22 
A2G C8 H81 SING N N 23 
A2G C8 H82 SING N N 24 
A2G C8 H83 SING N N 25 
A2G O1 HO1 SING N N 26 
A2G O3 HO3 SING N N 27 
A2G O4 HO4 SING N N 28 
A2G O6 HO6 SING N N 29 
A2G N2 HN2 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 
A2G SMILES           ACDLabs              10.04 O=C(NC1C(O)C(O)C(OC1O)CO)C                                                                                          
A2G 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 
A2G InChIKey         InChI                1.02b OVRNDRQMDRJTHS-GLHXXRGRDM                                                                                           
A2G SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O                                                                    
A2G SMILES           CACTVS               3.341 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O                                                                           
A2G 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                                                                    
A2G 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 
A2G "SYSTEMATIC NAME" ACDLabs              10.04 2-(acetylamino)-2-deoxy-alpha-D-galactopyranose                            
A2G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide 
# 
