Chemical Components in the PDB

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33D : Summary

Code

33D

One-letter code

X

Molecule name

3,3-DIMETHYLBUTAN-1-OL

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 3,3-dimethylbutan-1-ol

Formula

C6 H14 O

Formal charge

0

Molecular weight

102.175 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CC(C)(C)CCO
SMILES OpenEye OEToolkits 1.6.1 CC(C)(C)CCO
Canonical SMILES CACTVS 3.352 CC(C)(C)CCO
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(C)(C)CCO

IUPAC InChI

InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3

IUPAC InChI key

DUXCSEISVMREAX-UHFFFAOYSA-N
33D

wwPDB Information

Atom count

21 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-01-17

Last modified at

2011-07-22

Status

Released

Obsoleted

Not Assigned