Chemical Components in the PDB

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BU3 : Summary

Code

BU3

One-letter code

X

Molecule name

(R,R)-2,3-BUTANEDIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3R)-butane-2,3-diol
OpenEye OEToolkits 1.5.0 (2R,3R)-butane-2,3-diol

Formula

C4 H10 O2

Formal charge

0

Molecular weight

90.121 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC(C)C(O)C
SMILES CACTVS 3.341 C[CH](O)[CH](C)O
SMILES OpenEye OEToolkits 1.5.0 CC(C(C)O)O
Canonical SMILES CACTVS 3.341 C[C@@H](O)[C@@H](C)O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]([C@@H](C)O)O

IUPAC InChI

InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1

IUPAC InChI key

OWBTYPJTUOEWEK-QWWZWVQMSA-N
BU3

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

2004-03-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned