Chemical Components in the PDB

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BUO : Summary

Code

BUO

One-letter code

X

Molecule name

butane-2,3-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 butane-2,3-dione

Formula

C4 H6 O2

Formal charge

0

Molecular weight

86.089 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)C(C)=O
SMILES OpenEye OEToolkits 2.0.6 CC(=O)C(=O)C
Canonical SMILES CACTVS 3.385 CC(=O)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)C(=O)C

IUPAC InChI

InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3

IUPAC InChI key

QSJXEFYPDANLFS-UHFFFAOYSA-N
BUO

wwPDB Information

Atom count

12 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-21

Last modified at

2017-11-17

Status

Released

Obsoleted

Not Assigned