Chemical Components in the PDB

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3HR : Summary

Code

3HR

One-letter code

X

Molecule name

(3R)-3-hydroxybutanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-3-hydroxybutanoic acid
OpenEye OEToolkits 1.7.6 (3R)-3-oxidanylbutanoic acid

Formula

C4 H8 O3

Formal charge

0

Molecular weight

104.105 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CC(O)C
SMILES CACTVS 3.370 C[CH](O)CC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(CC(=O)O)O
Canonical SMILES CACTVS 3.370 C[C@@H](O)CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](CC(=O)O)O

IUPAC InChI

InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1

IUPAC InChI key

WHBMMWSBFZVSSR-GSVOUGTGSA-N
3HR

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

2012-01-30

Last modified at

2012-02-03

Status

Released

Obsoleted

Not Assigned