Chemical Components in the PDB

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TBU : Summary

Code

TBU

One-letter code

X

Molecule name

TERTIARY-BUTYL ALCOHOL

Synonyms

2-METHYL-2-PROPANOL

Systematic names

ProgramVersionName
ACDLabs 11.02 2-methylpropan-2-ol
OpenEye OEToolkits 1.6.1 2-methylpropan-2-ol

Formula

C4 H10 O

Formal charge

0

Molecular weight

74.122 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 OC(C)(C)C
SMILES CACTVS 3.352 CC(C)(C)O
SMILES OpenEye OEToolkits 1.7.0 CC(C)(C)O
Canonical SMILES CACTVS 3.352 CC(C)(C)O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)(C)O

IUPAC InChI

InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3

IUPAC InChI key

DKGAVHZHDRPRBM-UHFFFAOYSA-N
TBU

wwPDB Information

Atom count

15 (5 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

2020-06-17

Status

Released

Obsoleted

Not Assigned