Chemical Components in the PDB

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I7E : Summary

Code

I7E

One-letter code

X

Molecule name

tert-butylbenzene

Systematic names

ProgramVersionName
ACDLabs 12.01 tert-butylbenzene
OpenEye OEToolkits 2.0.7 ~{tert}-butylbenzene

Formula

C10 H14

Formal charge

0

Molecular weight

134.218 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(C)c1ccccc1
SMILES CACTVS 3.385 CC(C)(C)c1ccccc1
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1ccccc1
Canonical SMILES CACTVS 3.385 CC(C)(C)c1ccccc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1ccccc1

IUPAC InChI

InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3

IUPAC InChI key

YTZKOQUCBOVLHL-UHFFFAOYSA-N
I7E

wwPDB Information

Atom count

24 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-20

Last modified at

2022-04-15

Status

Released

Obsoleted

Not Assigned