Chemical Components in the PDB

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KSL : Summary

Code

KSL

One-letter code

X

Molecule name

N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
OpenEye OEToolkits 1.5.0 N-(2,6-dimethylphenyl)-5-phenyl-imidazo[5,1-c]pyrazin-8-amine

Formula

C20 H18 N4

Formal charge

0

Molecular weight

314.384 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2cc(n1c(cnc1)c2Nc3c(cccc3C)C)c4ccccc4
SMILES CACTVS 3.341 Cc1cccc(C)c1Nc2ncc(n3cncc23)c4ccccc4
SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1Nc2c3cncn3c(cn2)c4ccccc4)C
Canonical SMILES CACTVS 3.341 Cc1cccc(C)c1Nc2ncc(n3cncc23)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1Nc2c3cncn3c(cn2)c4ccccc4)C

IUPAC InChI

InChI=1S/C20H18N4/c1-14-7-6-8-15(2)19(14)23-20-18-11-21-13-24(18)17(12-22-20)16-9-4-3-5-10-16/h3-13H,1-2H3,(H,22,23)

IUPAC InChI key

KKYYLKPGILUPOA-UHFFFAOYSA-N
KSL

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned