Chemical Components in the PDB

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NAY : Summary

Code

NAY

One-letter code

X

Molecule name

6,7,8,9-TETRAHYDROXY-5-METHYLCARBOXAMIDO-2-OXONONANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 5-(acetylamino)-3,4,5-trideoxy-D-manno-non-2-ulosonic acid
OpenEye OEToolkits 1.5.0 (5R,6R,7S,8R)-5-acetamido-6,7,8,9-tetrahydroxy-2-oxo-nonanoic acid

Formula

C11 H19 N O8

Formal charge

0

Molecular weight

293.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(=O)CCC(NC(=O)C)C(O)C(O)C(O)CO
SMILES CACTVS 3.341 CC(=O)N[CH](CCC(=O)C(O)=O)[CH](O)[CH](O)[CH](O)CO
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC(CCC(=O)C(=O)O)C(C(C(CO)O)O)O
Canonical SMILES CACTVS 3.341 CC(=O)N[C@H](CCC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@H](CCC(=O)C(=O)O)[C@H]([C@@H]([C@@H](CO)O)O)O

IUPAC InChI

InChI=1S/C11H19NO8/c1-5(14)12-6(2-3-7(15)11(19)20)9(17)10(18)8(16)4-13/h6,8-10,13,16-18H,2-4H2,1H3,(H,12,14)(H,19,20)/t6-,8-,9-,10-/m1/s1

IUPAC InChI key

HWTGNSKUIIUDOU-PEBGCTIMSA-N
NAY

wwPDB Information

Atom count

39 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-07-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned