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Summary Geometry Related PDB entries

Q2T

Summary

Name:	1-(5-butoxypyridin-3-yl)-4-methyl-8-(morpholin-4-ylmethyl)[1,2,4]triazolo[4,3-a]quinoxaline
Formula:	C24 H28 N6 O2
Formal charge:	0
Formula weight:	432.518 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(5-butoxypyridin-3-yl)-4-methyl-8-(morpholin-4-ylmethyl)[1,2,4]triazolo[4,3-a]quinoxaline
OpenEye OEToolkits	1.7.6	4-[[1-(5-butoxypyridin-3-yl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]morpholine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1cc(cnc1)c3nnc4c(nc2ccc(cc2n34)CN5CCOCC5)C)CCCC
InChI	InChI	1.03	InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3
InChIKey	InChI	1.03	JJQZDOKXARNTKH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCOc1cncc(c1)c2nnc3n2c4cc(CN5CCOCC5)ccc4nc3C
SMILES	CACTVS	3.385	CCCCOc1cncc(c1)c2nnc3n2c4cc(CN5CCOCC5)ccc4nc3C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCCCOc1cc(cnc1)c2nnc3n2c4cc(ccc4nc3C)CN5CCOCC5
SMILES	OpenEye OEToolkits	1.7.6	CCCCOc1cc(cnc1)c2nnc3n2c4cc(ccc4nc3C)CN5CCOCC5

221716

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