Chemical Components in the PDB

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40S : Summary

Code

40S

One-letter code

X

Molecule name

3-methylpentane-1,5-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methylpentane-1,5-diol
OpenEye OEToolkits 1.7.6 3-methylpentane-1,5-diol

Formula

C6 H14 O2

Formal charge

0

Molecular weight

118.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCCC(C)CCO
SMILES CACTVS 3.385 CC(CCO)CCO
SMILES OpenEye OEToolkits 1.7.6 CC(CCO)CCO
Canonical SMILES CACTVS 3.385 CC(CCO)CCO
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(CCO)CCO

IUPAC InChI

InChI=1S/C6H14O2/c1-6(2-4-7)3-5-8/h6-8H,2-5H2,1H3

IUPAC InChI key

SXFJDZNJHVPHPH-UHFFFAOYSA-N
40S

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

2015-01-08

Last modified at

2015-10-02

Status

Released

Obsoleted

Not Assigned