Chemical Components in the PDB

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S2G : Summary

Code

S2G

One-letter code

X

Molecule name

(2S)-2-HYDROXYPENTANEDIOIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-hydroxypentanedioic acid
OpenEye OEToolkits 1.7.0 (2S)-2-hydroxypentanedioic acid

Formula

C5 H8 O5

Formal charge

0

Molecular weight

148.114 Da

SMILES

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

IUPAC InChI

InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1

IUPAC InChI key

HWXBTNAVRSUOJR-VKHMYHEASA-N
S2G

wwPDB Information

Atom count

18 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned