Chemical Components in the PDB

pdbe.org/chem
spacer

HUI : Summary

Code

HUI

One-letter code

X

Molecule name

(2S)-2-methyl-3-oxidanyl-propanoic acid

Synonyms

(S)-3-hydroxyisobutyric acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-methyl-3-oxidanyl-propanoic acid

Formula

C4 H8 O3

Formal charge

0

Molecular weight

104.105 Da

SMILES

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

IUPAC InChI

InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1

IUPAC InChI key

DBXBTMSZEOQQDU-VKHMYHEASA-N
HUI

wwPDB Information

Atom count

15 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-29

Last modified at

2018-07-06

Status

Released

Obsoleted

Not Assigned