Chemical Components in the PDB

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KJ1 : Summary

Code

KJ1

One-letter code

X

Molecule name

N-(8-amino-8-oxooctyl)nonanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(8-amino-8-oxooctyl)nonanamide
OpenEye OEToolkits 2.0.6 ~{N}-(8-azanyl-8-oxidanylidene-octyl)nonanamide

Formula

C17 H34 N2 O2

Formal charge

0

Molecular weight

298.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CNC(CCCCCCCC)=O)CCCCCC(=O)N
SMILES CACTVS 3.385 CCCCCCCCC(=O)NCCCCCCCC(N)=O
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCC(=O)NCCCCCCCC(=O)N
Canonical SMILES CACTVS 3.385 CCCCCCCCC(=O)NCCCCCCCC(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCC(=O)NCCCCCCCC(=O)N

IUPAC InChI

InChI=1S/C17H34N2O2/c1-2-3-4-5-8-11-14-17(21)19-15-12-9-6-7-10-13-16(18)20/h2-15H2,1H3,(H2,18,20)(H,19,21)

IUPAC InChI key

SKOHWEXHBDBESR-UHFFFAOYSA-N
KJ1

wwPDB Information

Atom count

55 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-10

Last modified at

2019-11-15

Status

Released

Obsoleted

Not Assigned