Chemical Components in the PDB

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JAO : Summary

Code

JAO

One-letter code

X

Molecule name

(2S)-2-methylheptadecan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-methylheptadecan-1-ol
OpenEye OEToolkits 1.7.6 (2S)-2-methylheptadecan-1-ol

Formula

C18 H38 O

Formal charge

0

Molecular weight

270.494 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCC(CCCCCCCCCCCCCCC)C
SMILES CACTVS 3.370 CCCCCCCCCCCCCCC[CH](C)CO
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCC(C)CO
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCCC[C@H](C)CO
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCC[C@H](C)CO

IUPAC InChI

InChI=1S/C18H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2)17-19/h18-19H,3-17H2,1-2H3/t18-/m0/s1

IUPAC InChI key

DMNPDGLMNXDSPT-SFHVURJKSA-N
JAO

wwPDB Information

Atom count

57 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-10

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned