Chemical Components in the PDB

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8A1 : Summary

Code

8A1

One-letter code

X

Molecule name

(2S)-2,3-dihydroxy-2-methylpropanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2,3-dihydroxy-2-methylpropanoic acid
OpenEye OEToolkits 2.0.6 (2~{S})-2-methyl-2,3-bis(oxidanyl)propanoic acid

Formula

C4 H8 O4

Formal charge

0

Molecular weight

120.104 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C(C)(CO)O)O
SMILES CACTVS 3.385 C[C](O)(CO)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(CO)(C(=O)O)O
Canonical SMILES CACTVS 3.385 C[C@](O)(CO)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@](CO)(C(=O)O)O

IUPAC InChI

InChI=1S/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/t4-/m0/s1

IUPAC InChI key

DGADNPLBVRLJGD-BYPYZUCNSA-N
8A1

wwPDB Information

Atom count

16 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-13

Last modified at

2017-01-26

Status

Released

Obsoleted

Not Assigned