Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A1AJD : Summary

Code

A1AJD

One-letter code

X

Molecule name

(4Z)-oct-4-en-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (4Z)-oct-4-en-1-ol
OpenEye OEToolkits 2.0.7 (~{Z})-oct-4-en-1-ol

Formula

C8 H16 O

Formal charge

0

Molecular weight

128.212 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCC\C=C/CCCO
SMILES CACTVS 3.385 CCCC=CCCCO
SMILES OpenEye OEToolkits 2.0.7 CCCC=CCCCO
Canonical SMILES CACTVS 3.385 CCC\C=C/CCCO
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC/C=C\CCCO

IUPAC InChI

InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h4-5,9H,2-3,6-8H2,1H3/b5-4-

IUPAC InChI key

OZQBPZSICOOLGU-PLNGDYQASA-N
A1AJD

wwPDB Information

Atom count

25 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-03

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned