data_NNG
# 
_chem_comp.id                                    NNG 
_chem_comp.name                                  2-DEOXY-2-{[(S)-HYDROXY(METHYL)PHOSPHORYL]AMINO}-6-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H17 N O10 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N-ACETYLPHOSPHONOAMIDATE-D-GLUCOSAMINE-6-PHOSPHATE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        337.158 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NNG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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 
NNG C1   C1   C 0 1 N N N -10.077 26.959 -32.006 2.368  0.767  1.447  C1   NNG 1  
NNG C2   C2   C 0 1 N N N -10.575 28.259 -32.685 2.137  0.436  -0.031 C2   NNG 2  
NNG C3   C3   C 0 1 N N N -10.624 29.416 -31.655 0.949  -0.515 -0.197 C3   NNG 3  
NNG C4   C4   C 0 1 N N N -11.410 28.991 -30.395 1.107  -1.734 0.716  C4   NNG 4  
NNG C5   C5   C 0 1 N N N -10.833 27.667 -29.841 1.425  -1.314 2.156  C5   NNG 5  
NNG C6   C6   C 0 1 N N N -11.648 27.213 -28.611 1.759  -2.511 3.042  C6   NNG 6  
NNG P7   P7   P 0 1 N N N -10.200 29.180 -35.196 3.297  2.373  -1.440 P7   NNG 7  
NNG C8   C8   C 0 1 N N N -8.895  29.656 -36.318 2.684  3.803  -2.331 C8   NNG 8  
NNG N2   N2   N 0 1 N N N -9.651  28.619 -33.764 1.961  1.638  -0.813 N2   NNG 9  
NNG O1   O1   O 0 1 N N N -8.705  27.091 -31.594 1.289  1.548  1.958  O1   NNG 10 
NNG O3   O3   O 0 1 N N N -11.274 30.550 -32.239 0.906  -0.961 -1.554 O3   NNG 11 
NNG O4   O4   O 0 1 N N N -11.286 30.014 -29.403 -0.109 -2.477 0.674  O4   NNG 12 
NNG O5   O5   O 0 1 N N N -10.908 26.637 -30.858 2.557  -0.438 2.193  O5   NNG 13 
NNG O6   O6   O 0 1 N N N -13.035 27.172 -28.961 2.050  -2.040 4.345  O6   NNG 14 
NNG O71  O71  O 0 1 N N N -10.960 28.052 -35.824 4.411  2.749  -0.501 O71  NNG 15 
NNG O72  O72  O 0 1 N N N -11.233 30.356 -34.873 3.837  1.445  -2.658 O72  NNG 16 
NNG P    P    P 0 1 N N N -13.904 26.682 -27.680 2.438  -3.119 5.489  P    NNG 17 
NNG O1P  O1P  O 0 1 N N N -15.323 26.893 -28.002 2.731  -2.532 6.839  O1P  NNG 18 
NNG O2P  O2P  O 0 1 N N N -13.629 25.128 -27.391 3.648  -3.963 4.825  O2P  NNG 19 
NNG O3P  O3P  O 0 1 N N N -13.518 27.525 -26.376 1.196  -4.153 5.448  O3P  NNG 20 
NNG H1   H1   H 0 1 N N N -10.146 26.143 -32.740 3.280  1.363  1.562  H1   NNG 21 
NNG H2   H2   H 0 1 N N N -11.585 28.091 -33.087 3.029  -0.075 -0.414 H2   NNG 22 
NNG H3   H3   H 0 1 N N N -9.592  29.670 -31.370 -0.004 -0.009 0.004  H3   NNG 23 
NNG H4   H4   H 0 1 N N N -12.469 28.844 -30.653 1.899  -2.383 0.324  H4   NNG 24 
NNG H5   H5   H 0 1 N N N -9.784  27.831 -29.551 0.561  -0.813 2.608  H5   NNG 25 
NNG H61  1H6  H 0 1 N N N -11.316 26.212 -28.297 2.628  -3.036 2.645  H61  NNG 26 
NNG H62  2H6  H 0 1 N N N -11.495 27.920 -27.782 0.907  -3.190 3.085  H62  NNG 27 
NNG H81  1H8  H 0 1 N N N -9.303  29.754 -37.335 2.465  3.535  -3.367 H81  NNG 28 
NNG H82  2H8  H 0 1 N N N -8.471  30.619 -35.999 1.769  4.173  -1.861 H82  NNG 29 
NNG H83  3H8  H 0 1 N N N -8.108  28.888 -36.311 3.432  4.600  -2.322 H83  NNG 30 
NNG HN2  HN2  H 0 1 N N N -9.071  29.344 -33.393 1.301  2.237  -0.324 HN2  NNG 31 
NNG HO1  HO1  H 0 1 N N N -8.145  27.120 -32.361 1.091  2.216  1.285  HO1  NNG 32 
NNG HO3  HO3  H 0 1 N N N -11.418 31.211 -31.572 1.708  -1.486 -1.694 HO3  NNG 33 
NNG HO4  HO4  H 0 1 N N N -11.259 29.617 -28.540 -0.383 -2.504 -0.255 HO4  NNG 34 
NNG HO72 HO72 H 0 0 N N N -11.438 30.352 -33.945 3.389  0.591  -2.835 HO72 NNG 35 
NNG HO2P HO2P H 0 0 N N N -13.575 24.657 -28.214 4.103  -4.643 5.364  HO2P NNG 36 
NNG HO3P HO3P H 0 0 N N N -13.441 26.940 -25.631 1.148  -4.864 6.123  HO3P NNG 37 
# 
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 
NNG C1  C2   SING N N 1  
NNG C1  O1   SING N N 2  
NNG C1  O5   SING N N 3  
NNG C1  H1   SING N N 4  
NNG C2  N2   SING N N 5  
NNG C2  C3   SING N N 6  
NNG C2  H2   SING N N 7  
NNG C3  O3   SING N N 8  
NNG C3  C4   SING N N 9  
NNG C3  H3   SING N N 10 
NNG C4  C5   SING N N 11 
NNG C4  O4   SING N N 12 
NNG C4  H4   SING N N 13 
NNG C5  O5   SING N N 14 
NNG C5  C6   SING N N 15 
NNG C5  H5   SING N N 16 
NNG C6  O6   SING N N 17 
NNG C6  H61  SING N N 18 
NNG C6  H62  SING N N 19 
NNG P7  C8   SING N N 20 
NNG P7  O71  DOUB N N 21 
NNG P7  O72  SING N N 22 
NNG P7  N2   SING N N 23 
NNG C8  H81  SING N N 24 
NNG C8  H82  SING N N 25 
NNG C8  H83  SING N N 26 
NNG N2  HN2  SING N N 27 
NNG O1  HO1  SING N N 28 
NNG O3  HO3  SING N N 29 
NNG O4  HO4  SING N N 30 
NNG O6  P    SING N N 31 
NNG O72 HO72 SING N N 32 
NNG P   O1P  DOUB N N 33 
NNG P   O2P  SING N N 34 
NNG P   O3P  SING N N 35 
NNG O2P HO2P SING N N 36 
NNG O3P HO3P SING N N 37 
# 
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 
NNG SMILES           ACDLabs              10.04 O=P(O)(O)OCC1OC(O)C(NP(=O)(O)C)C(O)C1O                                                                                                                      
NNG InChI            InChI                1.02b InChI=1/C7H17NO10P2/c1-19(12,13)8-4-6(10)5(9)3(18-7(4)11)2-17-20(14,15)16/h3-7,9-11H,2H2,1H3,(H2,8,12,13)(H2,14,15,16)/t3-,4-,5-,6-,7+/m1/s1/f/h8,12,14-15H 
NNG InChIKey         InChI                1.02b YCTZDNRMKSWCHF-ZYVWMMLBDL                                                                                                                                   
NNG SMILES_CANONICAL CACTVS               3.341 C[P@@](O)(=O)N[C@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O                                                                                         
NNG SMILES           CACTVS               3.341 C[P](O)(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O                                                                                                   
NNG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[P@@](=O)(N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O)O)O                                                                                           
NNG SMILES           "OpenEye OEToolkits" 1.5.0 CP(=O)(NC1C(C(C(OC1O)COP(=O)(O)O)O)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 
NNG "SYSTEMATIC NAME" ACDLabs              10.04 2-deoxy-2-{[(S)-hydroxy(methyl)phosphoryl]amino}-6-O-phosphono-alpha-D-glucopyranose              
NNG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-3-yl]phosphonamidic acid" 
# 
