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Summary Geometry Related PDB entries

IV8

Summary

Name:	(10R)-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]quinoline
Formula:	C19 H21 N7
Formal charge:	0
Formula weight:	347.417 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(10R)-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]quinoline
OpenEye OEToolkits	2.0.7	2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]quinoline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1nc(nc1CCc1nc2ccc3ccccc3n2n1)N1CCCC1
InChI	InChI	1.03	InChI=1S/C19H21N7/c1-24-17(21-19(23-24)25-12-4-5-13-25)11-9-16-20-18-10-8-14-6-2-3-7-15(14)26(18)22-16/h2-3,6-8,10H,4-5,9,11-13H2,1H3
InChIKey	InChI	1.03	LFJNLJMXVAODRF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(nc1CCc2nn3c(ccc4ccccc34)n2)N5CCCC5
SMILES	CACTVS	3.385	Cn1nc(nc1CCc2nn3c(ccc4ccccc34)n2)N5CCCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(nc(n1)N2CCCC2)CCc3nc4ccc5ccccc5n4n3
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(nc(n1)N2CCCC2)CCc3nc4ccc5ccccc5n4n3

221716

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