Chemical Components in the PDB

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EKZ : Summary

Code

EKZ

One-letter code

X

Molecule name

4-tert-butylbenzene-1,2-diol

Synonyms

4-tert-Butylcatechol (CAS 98-29-3)

Systematic names

ProgramVersionName
ACDLabs 12.01 4-tert-butylbenzene-1,2-diol
OpenEye OEToolkits 1.7.6 4-tert-butylbenzene-1,2-diol

Formula

C10 H14 O2

Formal charge

0

Molecular weight

166.217 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1ccc(cc1O)C(C)(C)C
SMILES CACTVS 3.370 CC(C)(C)c1ccc(O)c(O)c1
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(c(c1)O)O
Canonical SMILES CACTVS 3.370 CC(C)(C)c1ccc(O)c(O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(c(c1)O)O

IUPAC InChI

InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3

IUPAC InChI key

XESZUVZBAMCAEJ-UHFFFAOYSA-N
EKZ

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-21

Last modified at

2014-04-18

Status

Released

Obsoleted

Not Assigned