Chemical Components in the PDB

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3GZ : Summary

Code

3GZ

One-letter code

X

Molecule name

hexylbenzene

Systematic names

ProgramVersionName
ACDLabs 12.01 hexylbenzene
OpenEye OEToolkits 1.9.2 hexylbenzene

Formula

C12 H18

Formal charge

0

Molecular weight

162.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccccc1CCCCCC
SMILES CACTVS 3.385 CCCCCCc1ccccc1
SMILES OpenEye OEToolkits 1.9.2 CCCCCCc1ccccc1
Canonical SMILES CACTVS 3.385 CCCCCCc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCCCCc1ccccc1

IUPAC InChI

InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3

IUPAC InChI key

LTEQMZWBSYACLV-UHFFFAOYSA-N
3GZ

wwPDB Information

Atom count

30 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-18

Last modified at

2015-03-27

Status

Released

Obsoleted

Not Assigned