Chemical Components in the PDB

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87K : Summary

Code

87K

One-letter code

X

Molecule name

henicosanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 henicosanoic acid

Formula

C21 H42 O2

Formal charge

0

Molecular weight

326.557 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCCCCC(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCCCCCCC(=O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCCCCCCC(=O)O

IUPAC InChI

InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)

IUPAC InChI key

CKDDRHZIAZRDBW-UHFFFAOYSA-N
87K

wwPDB Information

Atom count

65 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-04

Last modified at

2023-03-03

Status

Released

Obsoleted

Not Assigned