Chemical Components in the PDB

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BU4 : Summary

Code

BU4

One-letter code

X

Molecule name

(3R)-butane-1,3-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (3R)-butane-1,3-diol

Formula

C4 H10 O2

Formal charge

0

Molecular weight

90.121 Da

SMILES

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

IUPAC InChI

InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1

IUPAC InChI key

PUPZLCDOIYMWBV-SCSAIBSYSA-N
BU4

wwPDB Information

Atom count

16 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-02-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned