Chemical Components in the PDB

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D54 : Summary

Code

D54

One-letter code

X

Molecule name

4-deoxy-L-threo-hex-5-ulosuronic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-deoxy-L-threo-hex-5-ulosuronic acid
OpenEye OEToolkits 1.7.0 (4S,5R)-4,5-dihydroxy-2,6-dioxo-hexanoic acid

Formula

C6 H8 O6

Formal charge

0

Molecular weight

176.124 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CC(O)C(O)CC(=O)C(=O)O
SMILES CACTVS 3.370 O[CH](CC(=O)C(O)=O)[CH](O)C=O
SMILES OpenEye OEToolkits 1.7.0 C(C(C(C=O)O)O)C(=O)C(=O)O
Canonical SMILES CACTVS 3.370 O[C@@H](CC(=O)C(O)=O)[C@@H](O)C=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C([C@@H]([C@H](C=O)O)O)C(=O)C(=O)O

IUPAC InChI

InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5-/m0/s1

IUPAC InChI key

IMUGYKFHMJLTOU-UCORVYFPSA-N
D54

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-23

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned