Chemical Components in the PDB

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8JZ : Summary

Code

8JZ

One-letter code

X

Molecule name

butyl acetate

Systematic names

ProgramVersionName
ACDLabs 10.04 butyl acetate
OpenEye OEToolkits 1.5.0 butyl ethanoate

Formula

C6 H12 O2

Formal charge

0

Molecular weight

116.158 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCCCC)C
SMILES CACTVS 3.341 CCCCOC(C)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCOC(=O)C
Canonical SMILES CACTVS 3.341 CCCCOC(C)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCOC(=O)C

IUPAC InChI

InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3

IUPAC InChI key

DKPFZGUDAPQIHT-UHFFFAOYSA-N
8JZ

wwPDB Information

Atom count

20 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned