Chemical Components in the PDB

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A6L : Summary

Code

A6L

One-letter code

X

Molecule name

2,3-dihydroxypropyl (9Z)-octadec-9-enoate

Systematic names

ProgramVersionName
ACDLabs 12.01 2,3-dihydroxypropyl (9Z)-octadec-9-enoate
OpenEye OEToolkits 2.0.6 2,3-bis(oxidanyl)propyl (~{Z})-octadec-9-enoate

Formula

C21 H40 O4

Formal charge

0

Molecular weight

356.54 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(OCC(CO)O)=O)CCCCCC\C=C/CCCCCCCC
SMILES CACTVS 3.385 CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O
Canonical SMILES CACTVS 3.385 CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)CO
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O

IUPAC InChI

InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-

IUPAC InChI key

RZRNAYUHWVFMIP-KTKRTIGZSA-N
A6L

wwPDB Information

Atom count

65 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-02

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned