Chemical Components in the PDB

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MRD : Summary

Code

MRD

One-letter code

X

Molecule name

(4R)-2-METHYLPENTANE-2,4-DIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (4R)-2-methylpentane-2,4-diol
OpenEye OEToolkits 1.5.0 (4R)-2-methylpentane-2,4-diol

Formula

C6 H14 O2

Formal charge

0

Molecular weight

118.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC(C)CC(O)(C)C
SMILES CACTVS 3.341 C[CH](O)CC(C)(C)O
SMILES OpenEye OEToolkits 1.5.0 CC(CC(C)(C)O)O
Canonical SMILES CACTVS 3.341 C[C@@H](O)CC(C)(C)O
Canonical SMILES OpenEye OEToolkits 1.5.0 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-/m1/s1

IUPAC InChI key

SVTBMSDMJJWYQN-RXMQYKEDSA-N
MRD

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

2003-01-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned