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Summary Geometry Related PDB entries

4GK

Summary

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
Formula:	C20 H19 N7
Formal charge:	0
Formula weight:	357.412 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn3c2ccc1ncccc1c2nc3CCc4nc5n(n4)c(C)cnc5C
InChI	InChI	1.03	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
InChIKey	InChI	1.03	BHYRFKDBQRBVEU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1c(CCc2nn3c(C)cnc(C)c3n2)nc4c1ccc5ncccc45
SMILES	CACTVS	3.385	Cn1c(CCc2nn3c(C)cnc(C)c3n2)nc4c1ccc5ncccc45
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cnc(c2n1nc(n2)CCc3nc4c5cccnc5ccc4n3C)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1cnc(c2n1nc(n2)CCc3nc4c5cccnc5ccc4n3C)C

222624

PDB entries from 2024-07-17

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