data_NG1
# 
_chem_comp.id                                    NG1 
_chem_comp.name                                  "N-ACETYL-ALPHA-D-GALACTOSAMINE 1-PHOSPHATE" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C8 H16 N O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-06-27 
_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                        301.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NG1 
_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        2A2C 
_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 
NG1 P1  P1  P 0 1 N N N 42.301 24.750 0.611  -0.326 -2.402 0.233  P1  NG1 1  
NG1 OP1 OP1 O 0 1 N N N 43.016 24.621 2.059  -1.670 -2.509 -0.647 OP1 NG1 2  
NG1 OP2 OP2 O 0 1 N N N 43.112 23.940 -0.478 -0.441 -3.376 1.510  OP2 NG1 3  
NG1 OP3 OP3 O 0 1 N N N 42.256 26.150 0.022  0.836  -2.804 -0.591 OP3 NG1 4  
NG1 C1  C1  C 0 1 N N R 39.956 24.046 1.673  0.083  -0.089 -0.437 C1  NG1 5  
NG1 C2  C2  C 0 1 N N R 39.481 22.594 2.080  0.977  1.101  -0.081 C2  NG1 6  
NG1 C3  C3  C 0 1 N N R 38.629 21.849 1.011  0.299  1.926  1.018  C3  NG1 7  
NG1 C4  C4  C 0 1 N N R 37.548 22.803 0.431  -1.117 2.289  0.557  C4  NG1 8  
NG1 C5  C5  C 0 1 N N R 38.239 24.145 0.007  -1.853 1.009  0.156  C5  NG1 9  
NG1 C6  C6  C 0 1 N N N 37.209 25.155 -0.510 -3.279 1.357  -0.276 C6  NG1 10 
NG1 C7  C7  C 0 1 N N N 40.715 21.200 3.637  3.248  0.315  -0.481 C7  NG1 11 
NG1 C8  C8  C 0 1 N N N 41.820 20.180 3.904  4.581  -0.186 0.013  C8  NG1 12 
NG1 N2  N2  N 0 1 N N N 40.621 21.778 2.419  2.273  0.614  0.399  N2  NG1 13 
NG1 O1  O1  O 0 1 N N N 40.822 24.049 0.642  -0.131 -0.884 0.732  O1  NG1 14 
NG1 O3  O3  O 0 1 N N N 38.015 20.666 1.525  1.051  3.119  1.254  O3  NG1 15 
NG1 O4  O4  O 0 1 N N N 36.466 22.985 1.371  -1.043 3.172  -0.564 O4  NG1 16 
NG1 O5  O5  O 0 1 N N N 38.806 24.745 1.187  -1.172 0.379  -0.928 O5  NG1 17 
NG1 O6  O6  O 0 1 N N N 36.456 24.585 -1.603 -4.004 0.154  -0.540 O6  NG1 18 
NG1 O7  O7  O 0 1 N N N 39.930 21.494 4.553  3.054  0.448  -1.671 O7  NG1 19 
NG1 HP1 HP1 H 0 1 N N N 42.528 25.107 2.713  -2.401 -2.239 -0.074 HP1 NG1 20 
NG1 HP2 HP2 H 0 1 N N N 42.692 24.015 -1.327 -0.557 -4.273 1.168  HP2 NG1 21 
NG1 H1  H1  H 0 1 N N N 40.442 24.497 2.568  0.568  -0.694 -1.203 H1  NG1 22 
NG1 H2  H2  H 0 1 N N N 38.809 22.749 2.956  1.126  1.722  -0.965 H2  NG1 23 
NG1 H3  H3  H 0 1 N N N 39.325 21.530 0.200  0.246  1.340  1.936  H3  NG1 24 
NG1 H4  H4  H 0 1 N N N 37.080 22.358 -0.478 -1.652 2.777  1.372  H4  NG1 25 
NG1 H5  H5  H 0 1 N N N 38.992 23.914 -0.781 -1.888 0.329  1.007  H5  NG1 26 
NG1 H61 1H6 H 0 1 N N N 36.544 25.526 0.304  -3.775 1.912  0.520  H61 NG1 27 
NG1 H62 2H6 H 0 1 N N N 37.681 26.125 -0.791 -3.247 1.967  -1.179 H62 NG1 28 
NG1 H81 1H8 H 0 1 N N N 41.897 19.703 4.908  5.246  0.660  0.185  H81 NG1 29 
NG1 H82 2H8 H 0 1 N N N 41.755 19.376 3.133  4.441  -0.733 0.946  H82 NG1 30 
NG1 H83 3H8 H 0 1 N N N 42.801 20.646 3.655  5.020  -0.848 -0.734 H83 NG1 31 
NG1 HN2 HN2 H 0 1 N N N 41.390 21.603 1.772  2.428  0.507  1.350  HN2 NG1 32 
NG1 HO3 HO3 H 0 1 N N N 37.495 20.211 0.872  0.590  3.606  1.951  HO3 NG1 33 
NG1 HO4 HO4 H 0 1 N N N 35.805 23.568 1.016  -1.953 3.374  -0.821 HO4 NG1 34 
NG1 HO6 HO6 H 0 1 N N N 35.817 25.211 -1.923 -4.895 0.418  -0.808 HO6 NG1 35 
# 
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 
NG1 P1  OP1 SING N N 1  
NG1 P1  OP2 SING N N 2  
NG1 P1  OP3 DOUB N N 3  
NG1 P1  O1  SING N N 4  
NG1 OP1 HP1 SING N N 5  
NG1 OP2 HP2 SING N N 6  
NG1 C1  C2  SING N N 7  
NG1 C1  O1  SING N N 8  
NG1 C1  O5  SING N N 9  
NG1 C1  H1  SING N N 10 
NG1 C2  C3  SING N N 11 
NG1 C2  N2  SING N N 12 
NG1 C2  H2  SING N N 13 
NG1 C3  C4  SING N N 14 
NG1 C3  O3  SING N N 15 
NG1 C3  H3  SING N N 16 
NG1 C4  C5  SING N N 17 
NG1 C4  O4  SING N N 18 
NG1 C4  H4  SING N N 19 
NG1 C5  C6  SING N N 20 
NG1 C5  O5  SING N N 21 
NG1 C5  H5  SING N N 22 
NG1 C6  O6  SING N N 23 
NG1 C6  H61 SING N N 24 
NG1 C6  H62 SING N N 25 
NG1 C7  C8  SING N N 26 
NG1 C7  N2  SING N N 27 
NG1 C7  O7  DOUB N N 28 
NG1 C8  H81 SING N N 29 
NG1 C8  H82 SING N N 30 
NG1 C8  H83 SING N N 31 
NG1 N2  HN2 SING N N 32 
NG1 O3  HO3 SING N N 33 
NG1 O4  HO4 SING N N 34 
NG1 O6  HO6 SING N N 35 
# 
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 
NG1 SMILES           ACDLabs              10.04 O=P(OC1OC(C(O)C(O)C1NC(=O)C)CO)(O)O                                                                                                                 
NG1 InChI            InChI                1.02b InChI=1/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8-/m1/s1/f/h9,14-15H 
NG1 InChIKey         InChI                1.02b FZLJPEPAYPUMMR-HTORXGCXDJ                                                                                                                           
NG1 SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[P](O)(O)=O                                                                                      
NG1 SMILES           CACTVS               3.341 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(O)=O                                                                                                
NG1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)O                                                                                           
NG1 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1C(C(C(OC1OP(=O)(O)O)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 
NG1 "SYSTEMATIC NAME" ACDLabs              10.04 2-(acetylamino)-2-deoxy-1-O-phosphono-alpha-D-galactopyranose                                  
NG1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate" 
# 
