PDB Chemical Component MRD

Ideal Model

Chemical Description

Name (4R)-2-METHYLPENTANE-2,4-DIOL
Formula C6 H14 O2
Formal charge 0
Molecular weight 118.174 g/mol
Component type NON-POLYMER

Chemical features

Atom count 22
Chiral atom count 1
Chiral atoms C4
Bond count 21
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) (4R)-2-methylpentane-2,4-diol
Systematic name (OpenEye OEToolkits) (4R)-2-methylpentane-2,4-diol

Chemical Descriptors

Stereo SMILES (CACTVS) C[C@@H](O)CC(C)(C)O
SMILES (CACTVS) C[CH](O)CC(C)(C)O
Stereo SMILES (OpenEye) C[C@H](CC(C)(C)O)O
InChI descriptor InChI=1/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m1/s1
InChIKey descriptor SVTBMSDMJJWYQN-RXMQYKEDBK

Status Information

Last modified 2008-10-14
Created 2003-01-08
Release status REL
Model PDB code 1OAD
Processing site EBI