Chemical Components in the PDB

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8LN : Summary

Code

8LN

One-letter code

X

Molecule name

5-chloranyl-4-imidazo[1,2-a]pyridin-3-yl-N-(3-methyl-1-piperidin-4-yl-pyrazol-4-yl)pyrimidin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 5-chloranyl-4-imidazo[1,2-a]pyridin-3-yl-N-(3-methyl-1-piperidin-4-yl-pyrazol-4-yl)pyrimidin-2-amine

Formula

C20 H21 Cl N8

Formal charge

0

Molecular weight

408.887 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1nn(cc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)C5CCNCC5
SMILES OpenEye OEToolkits 1.7.6 Cc1c(cn(n1)C2CCNCC2)Nc3ncc(c(n3)c4cnc5n4cccc5)Cl
Canonical SMILES CACTVS 3.385 Cc1nn(cc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)C5CCNCC5
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(cn(n1)C2CCNCC2)Nc3ncc(c(n3)c4cnc5n4cccc5)Cl

IUPAC InChI

InChI=1S/C20H21ClN8/c1-13-16(12-29(27-13)14-5-7-22-8-6-14)25-20-24-10-15(21)19(26-20)17-11-23-18-4-2-3-9-28(17)18/h2-4,9-12,14,22H,5-8H2,1H3,(H,24,25,26)

IUPAC InChI key

JVFLXTNKVBOVBS-UHFFFAOYSA-N
8LN

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-02

Last modified at

2016-10-14

Status

Released

Obsoleted

Not Assigned