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 2011-06-04 _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 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" NAV InChI InChI 1.03 "InChI=1S/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" NAV InChIKey InChI 1.03 IZVFSUJQAOHESA-QCNRFFRDSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NAV "Create component" 2000-07-17 RCSB NAV "Modify descriptor" 2011-06-04 RCSB #