Chemical Components in the PDB

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G8I : Summary

Code

G8I

One-letter code

X

Molecule name

(2S)-2-hydroxy-3,3-dimethylbutanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-hydroxy-3,3-dimethylbutanoic acid
OpenEye OEToolkits 2.0.7 (2~{S})-3,3-dimethyl-2-oxidanyl-butanoic acid

Formula

C6 H12 O3

Formal charge

0

Molecular weight

132.158 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(O)C(C)(C)C
SMILES CACTVS 3.385 CC(C)(C)[CH](O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)C(C(=O)O)O
Canonical SMILES CACTVS 3.385 CC(C)(C)[C@H](O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)[C@@H](C(=O)O)O

IUPAC InChI

InChI=1S/C6H12O3/c1-6(2,3)4(7)5(8)9/h4,7H,1-3H3,(H,8,9)/t4-/m1/s1

IUPAC InChI key

FWVNWTNCNWRCOU-SCSAIBSYSA-N
G8I

wwPDB Information

Atom count

21 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-07-20

Last modified at

2024-06-28

Status

Released

Obsoleted

Not Assigned