Chemical Components in the PDB

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4GK : Summary

Code

4GK

One-letter code

X

Molecule name

2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline
OpenEye OEToolkits 1.9.2 2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-imidazo[4,5-f]quinoline

Formula

C20 H19 N7

Formal charge

0

Molecular weight

357.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn3c2ccc1ncccc1c2nc3CCc4nc5n(n4)c(C)cnc5C
SMILES CACTVS 3.385 Cn1c(CCc2nn3c(C)cnc(C)c3n2)nc4c1ccc5ncccc45
SMILES OpenEye OEToolkits 1.9.2 Cc1cnc(c2n1nc(n2)CCc3nc4c5cccnc5ccc4n3C)C
Canonical SMILES CACTVS 3.385 Cn1c(CCc2nn3c(C)cnc(C)c3n2)nc4c1ccc5ncccc45
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cnc(c2n1nc(n2)CCc3nc4c5cccnc5ccc4n3C)C

IUPAC InChI

InChI=1S/C20H19N7/c1-12-11-22-13(2)20-23-17(25-27(12)20)8-9-18-24-19-14-5-4-10-21-15(14)6-7-16(19)26(18)3/h4-7,10-11H,8-9H2,1-3H3

IUPAC InChI key

BHYRFKDBQRBVEU-UHFFFAOYSA-N
4GK

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-17

Last modified at

2015-04-24

Status

Released

Obsoleted

Not Assigned