Chemical Components in the PDB

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D22 : Summary

Code

D22

One-letter code

X

Molecule name

N-octyloctan-1-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 N-octyloctan-1-amine
OpenEye OEToolkits 1.5.0 N-octyloctan-1-amine

Formula

C16 H35 N

Formal charge

0

Molecular weight

241.456 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N(CCCCCCCC)CCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCNCCCCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCNCCCCCCCC
Canonical SMILES CACTVS 3.341 CCCCCCCCNCCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCNCCCCCCCC

IUPAC InChI

InChI=1S/C16H35N/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3

IUPAC InChI key

LAWOZCWGWDVVSG-UHFFFAOYSA-N
D22

wwPDB Information

Atom count

52 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned