data_NAV
# 
_chem_comp.id                                    NAV 
_chem_comp.name                                  "6,7,8,9-TETRAHYDROXY-5-METHYLCARBOXAMIDO-4-OXONONANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H19 N O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-07-17 
_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                        293.270 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NAV 
_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        1F7B 
_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 
NAV C1   C1   C 0 1 N N N 7.373  12.405 42.478 -1.085 -0.129 4.847  C1   NAV 1  
NAV O1A  O1A  O 0 1 N N N 6.306  12.078 43.044 -0.964 -0.706 6.053  O1A  NAV 2  
NAV O1B  O1B  O 0 1 N N N 8.490  11.985 42.852 -2.038 0.573  4.607  O1B  NAV 3  
NAV C2   C2   C 0 1 N N N 7.348  13.228 41.310 -0.032 -0.359 3.794  C2   NAV 4  
NAV C3   C3   C 0 1 N N N 8.370  12.743 40.313 -0.408 0.405  2.523  C3   NAV 5  
NAV C4   C4   C 0 1 N N N 8.845  13.117 38.957 0.644  0.176  1.469  C4   NAV 6  
NAV C5   C5   C 0 1 N N S 9.818  12.130 38.289 0.508  0.823  0.115  C5   NAV 7  
NAV N2   N2   N 0 1 N N N 9.027  11.071 37.620 1.839  1.077  -0.440 N2   NAV 8  
NAV C10  C10  C 0 1 N N N 9.545  9.835  37.280 2.687  0.051  -0.653 C10  NAV 9  
NAV C11  C11  C 0 1 N N N 8.739  8.890  36.420 4.057  0.312  -1.225 C11  NAV 10 
NAV O10  O10  O 0 1 N N N 10.700 9.452  37.656 2.348  -1.081 -0.385 O10  NAV 11 
NAV O6   O6   O 0 1 N N N 11.461 13.877 38.098 -1.564 -0.354 -0.277 O6   NAV 12 
NAV C6   C6   C 0 1 N N R 10.780 12.859 37.316 -0.265 -0.107 -0.819 C6   NAV 13 
NAV C7   C7   C 0 1 N N S 11.874 11.873 36.811 -0.403 0.550  -2.194 C7   NAV 14 
NAV O7   O7   O 0 1 N N N 12.486 11.210 37.954 -1.108 1.786  -2.062 O7   NAV 15 
NAV C8   C8   C 0 1 N N R 12.895 12.648 35.936 -1.177 -0.381 -3.129 C8   NAV 16 
NAV O8   O8   O 0 1 N N N 12.173 13.506 35.005 -0.473 -1.617 -3.261 O8   NAV 17 
NAV C9   C9   C 0 1 N N N 13.836 11.734 35.143 -1.315 0.276  -4.504 C9   NAV 18 
NAV O9   O9   O 0 1 N N N 13.077 11.073 34.102 -2.038 -0.593 -5.377 O9   NAV 19 
NAV O4   O4   O 0 1 N N N 8.430  14.141 38.373 1.596  -0.526 1.709  O4   NAV 20 
NAV HO1A HO1A H 0 0 N N N 5.457  12.397 42.759 -1.639 -0.559 6.730  HO1A NAV 21 
NAV HC21 1HC2 H 0 0 N N N 6.327  13.290 40.865 0.032  -1.424 3.571  HC21 NAV 22 
NAV HC22 2HC2 H 0 0 N N N 7.484  14.306 41.556 0.931  -0.004 4.159  HC22 NAV 23 
NAV HC31 1HC3 H 0 0 N N N 9.311  12.745 40.909 -0.473 1.470  2.746  HC31 NAV 24 
NAV HC32 2HC3 H 0 0 N N N 8.096  11.669 40.187 -1.372 0.051  2.157  HC32 NAV 25 
NAV HC5  HC5  H 0 1 N N N 10.469 11.656 39.059 -0.029 1.766  0.215  HC5  NAV 26 
NAV HN2  HN2  H 0 1 N N N 8.046  11.203 37.373 2.111  1.983  -0.655 HN2  NAV 27 
NAV H111 1H11 H 0 0 N N N 9.156  7.893  36.145 4.594  -0.630 -1.325 H111 NAV 28 
NAV H112 2H11 H 0 0 N N N 7.745  8.735  36.901 3.959  0.780  -2.204 H112 NAV 29 
NAV H113 3H11 H 0 0 N N N 8.452  9.422  35.483 4.608  0.975  -0.559 H113 NAV 30 
NAV HO6  HO6  H 0 1 N N N 12.050 14.323 37.501 -2.005 0.503  -0.205 HO6  NAV 31 
NAV HC6  HC6  H 0 1 N N N 10.213 13.273 36.450 0.271  -1.050 -0.920 HC6  NAV 32 
NAV HC7  HC7  H 0 1 N N N 11.432 11.075 36.168 0.587  0.738  -2.608 HC7  NAV 33 
NAV HO7  HO7  H 0 1 N N N 13.153 10.608 37.645 -1.977 1.575  -1.694 HO7  NAV 34 
NAV HC8  HC8  H 0 1 N N N 13.529 13.244 36.632 -2.168 -0.569 -2.716 HC8  NAV 35 
NAV HO8  HO8  H 0 1 N N N 12.798 13.980 34.469 0.395  -1.405 -3.629 HO8  NAV 36 
NAV HC91 1HC9 H 0 0 N N N 14.722 12.279 34.742 -1.853 1.219  -4.404 HC91 NAV 37 
NAV HC92 2HC9 H 0 0 N N N 14.380 11.012 35.796 -0.325 0.465  -4.918 HC92 NAV 38 
NAV HO9  HO9  H 0 1 N N N 13.660 10.506 33.610 -2.103 -0.142 -6.230 HO9  NAV 39 
# 
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 
NAV C1  O1A  SING N N 1  
NAV C1  O1B  DOUB N N 2  
NAV C1  C2   SING N N 3  
NAV O1A HO1A SING N N 4  
NAV C2  C3   SING N N 5  
NAV C2  HC21 SING N N 6  
NAV C2  HC22 SING N N 7  
NAV C3  C4   SING N N 8  
NAV C3  HC31 SING N N 9  
NAV C3  HC32 SING N N 10 
NAV C4  C5   SING N N 11 
NAV C4  O4   DOUB N N 12 
NAV C5  N2   SING N N 13 
NAV C5  C6   SING N N 14 
NAV C5  HC5  SING N N 15 
NAV N2  C10  SING N N 16 
NAV N2  HN2  SING N N 17 
NAV C10 C11  SING N N 18 
NAV C10 O10  DOUB N N 19 
NAV C11 H111 SING N N 20 
NAV C11 H112 SING N N 21 
NAV C11 H113 SING N N 22 
NAV O6  C6   SING N N 23 
NAV O6  HO6  SING N N 24 
NAV C6  C7   SING N N 25 
NAV C6  HC6  SING N N 26 
NAV C7  O7   SING N N 27 
NAV C7  C8   SING N N 28 
NAV C7  HC7  SING N N 29 
NAV O7  HO7  SING N N 30 
NAV C8  O8   SING N N 31 
NAV C8  C9   SING N N 32 
NAV C8  HC8  SING N N 33 
NAV O8  HO8  SING N N 34 
NAV C9  O9   SING N N 35 
NAV C9  HC91 SING N N 36 
NAV C9  HC92 SING N N 37 
NAV O9  HO9  SING N N 38 
# 
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 
NAV SMILES           ACDLabs              10.04 O=C(O)CCC(=O)C(NC(=O)C)C(O)C(O)C(O)CO                                                                                                                  
NAV InChI            InChI                1.02b InChI=1/C11H19NO8/c1-5(14)12-9(6(15)2-3-8(17)18)11(20)10(19)7(16)4-13/h7,9-11,13,16,19-20H,2-4H2,1H3,(H,12,14)(H,17,18)/t7-,9-,10-,11-/m1/s1/f/h12,17H 
NAV InChIKey         InChI                1.02b IZVFSUJQAOHESA-KTKKTQIGDZ                                                                                                                              
NAV SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCC(O)=O                                                                                                
NAV SMILES           CACTVS               3.341 CC(=O)N[CH]([CH](O)[CH](O)[CH](O)CO)C(=O)CCC(O)=O                                                                                                      
NAV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)CCC(=O)O                                                                                               
NAV SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC(C(C(C(CO)O)O)O)C(=O)CCC(=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 
NAV "SYSTEMATIC NAME" ACDLabs              10.04 "5-(acetylamino)-2,3,5-trideoxy-D-manno-non-4-ulosonic acid"         
NAV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5S,6R,7S,8R)-5-acetamido-6,7,8,9-tetrahydroxy-4-oxo-nonanoic acid" 
# 
