Chemical Components in the PDB

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KD0 : Summary

Code

KD0

One-letter code

X

Molecule name

3-deoxy-8-O-phosphono-D-manno-oct-2-ulosonic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 3-deoxy-8-O-phosphono-D-manno-oct-2-ulosonic acid
OpenEye OEToolkits 1.5.0 (4R,5R,6R,7R)-4,5,6,7-tetrahydroxy-2-oxo-8-phosphonooxy-octanoic acid

Formula

C8 H15 O11 P

Formal charge

0

Molecular weight

318.172 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC(O)C(O)C(O)C(O)CC(=O)C(=O)O
SMILES CACTVS 3.341 O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)CC(=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C(C(C(C(COP(=O)(O)O)O)O)O)O)C(=O)C(=O)O
Canonical SMILES CACTVS 3.341 O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)C(=O)C(=O)O

IUPAC InChI

InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1

IUPAC InChI key

RTNBXJBOAIDPME-SHUUEZRQSA-N
KD0

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned