Chemical Components in the PDB

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6LJ : Summary

Code

6LJ

One-letter code

X

Molecule name

2-(4-{[3-(piperidin-1-yl)propyl]amino}quinolin-2-yl)benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-{[3-(piperidin-1-yl)propyl]amino}quinolin-2-yl)benzonitrile
OpenEye OEToolkits 2.0.4 2-[4-(3-piperidin-1-ylpropylamino)quinolin-2-yl]benzenecarbonitrile

Formula

C24 H26 N4

Formal charge

0

Molecular weight

370.49 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1CCN(CC1)CCCNc4c2c(cccc2)nc(c3ccccc3C#N)c4
SMILES CACTVS 3.385 N#Cc1ccccc1c2cc(NCCCN3CCCCC3)c4ccccc4n2
SMILES OpenEye OEToolkits 2.0.4 c1ccc(c(c1)C#N)c2cc(c3ccccc3n2)NCCCN4CCCCC4
Canonical SMILES CACTVS 3.385 N#Cc1ccccc1c2cc(NCCCN3CCCCC3)c4ccccc4n2
Canonical SMILES OpenEye OEToolkits 2.0.4 c1ccc(c(c1)C#N)c2cc(c3ccccc3n2)NCCCN4CCCCC4

IUPAC InChI

InChI=1S/C24H26N4/c25-18-19-9-2-3-10-20(19)24-17-23(21-11-4-5-12-22(21)27-24)26-13-8-16-28-14-6-1-7-15-28/h2-5,9-12,17H,1,6-8,13-16H2,(H,26,27)

IUPAC InChI key

PBIFICWHSUFSCR-UHFFFAOYSA-N
6LJ

wwPDB Information

Atom count

54 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-02

Last modified at

2017-03-24

Status

Released

Obsoleted

Not Assigned