Chemical Components in the PDB

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HA4 : Summary

Code

HA4

One-letter code

X

Molecule name

2-cyclohexadecylethanoic acid

Synonyms

2-cyclohexadecylacetic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-cyclohexadecylethanoic acid

Formula

C18 H34 O2

Formal charge

0

Molecular weight

282.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CC1CCCCCCCCCCCCCCC1
SMILES OpenEye OEToolkits 2.0.7 C1CCCCCCCC(CCCCCCC1)CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CC1CCCCCCCCCCCCCCC1
Canonical SMILES OpenEye OEToolkits 2.0.7 C1CCCCCCCC(CCCCCCC1)CC(=O)O

IUPAC InChI

InChI=1S/C18H34O2/c19-18(20)16-17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17/h17H,1-16H2,(H,19,20)

IUPAC InChI key

IFTPBTVIWNNVAJ-UHFFFAOYSA-N
HA4

wwPDB Information

Atom count

54 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-27

Last modified at

2022-08-19

Status

Released

Obsoleted

Not Assigned