Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

MPD : Summary

Code

MPD

One-letter code

X

Molecule name

(4S)-2-METHYL-2,4-PENTANEDIOL

Systematic names

ProgramVersionName
ACDLabs 11.02 (4S)-2-methylpentane-2,4-diol
OpenEye OEToolkits 1.6.1 (4S)-2-methylpentane-2,4-diol

Formula

C6 H14 O2

Formal charge

0

Molecular weight

118.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 OC(C)CC(O)(C)C
SMILES CACTVS 3.352 C[CH](O)CC(C)(C)O
SMILES OpenEye OEToolkits 1.7.0 CC(CC(C)(C)O)O
Canonical SMILES CACTVS 3.352 C[C@H](O)CC(C)(C)O
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@@H](CC(C)(C)O)O

IUPAC InChI

InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1

IUPAC InChI key

SVTBMSDMJJWYQN-YFKPBYRVSA-N
MPD

wwPDB Information

Atom count

22 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned