Chemical Components in the PDB

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HBR : Summary

Code

HBR

One-letter code

X

Molecule name

R,3-HYDROXYBUTAN-2-ONE

Systematic names

ProgramVersionName
ACDLabs 11.02 (3R)-3-hydroxybutan-2-one
OpenEye OEToolkits 1.6.1 (3R)-3-hydroxybutan-2-one

Formula

C4 H8 O2

Formal charge

0

Molecular weight

88.105 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(C)C(O)C
SMILES CACTVS 3.352 C[CH](O)C(C)=O
SMILES OpenEye OEToolkits 1.7.0 CC(C(=O)C)O
Canonical SMILES CACTVS 3.352 C[C@@H](O)C(C)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@H](C(=O)C)O

IUPAC InChI

InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1

IUPAC InChI key

ROWKJAVDOGWPAT-GSVOUGTGSA-N
HBR

wwPDB Information

Atom count

14 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-04-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned