Chemical Components in the PDB

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BU9 : Summary

Code

BU9

One-letter code

X

Molecule name

Meso-2,3-Butanediol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3S)-butane-2,3-diol
OpenEye OEToolkits 1.9.2 (2S,3R)-butane-2,3-diol

Formula

C4 H10 O2

Formal charge

0

Molecular weight

90.121 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(C)C(O)C
SMILES CACTVS 3.385 C[CH](O)[CH](C)O
SMILES OpenEye OEToolkits 1.9.2 CC(C(C)O)O
Canonical SMILES CACTVS 3.385 C[C@H](O)[C@@H](C)O
Canonical SMILES OpenEye OEToolkits 1.9.2 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+

IUPAC InChI key

OWBTYPJTUOEWEK-ZXZARUISSA-N
BU9

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

2012-11-20

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned