Chemical Components in the PDB

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BUD : Summary

Code

BUD

One-letter code

X

Molecule name

(2S,3S)-butane-2,3-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3S)-butane-2,3-diol
OpenEye OEToolkits 1.7.0 (2S,3S)-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 3.370 C[CH](O)[CH](C)O
SMILES OpenEye OEToolkits 1.7.0 CC(C(C)O)O
Canonical SMILES CACTVS 3.370 C[C@H](O)[C@H](C)O
Canonical SMILES OpenEye OEToolkits 1.7.0 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-/m0/s1

IUPAC InChI key

OWBTYPJTUOEWEK-IMJSIDKUSA-N
BUD

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

2010-09-20

Last modified at

2011-09-16

Status

Released

Obsoleted

Not Assigned