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Summary Geometry Related PDB entries

6DY

Summary

Name:	2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
Formula:	C21 H24 N8 O
Formal charge:	0
Formula weight:	404.468 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
OpenEye OEToolkits	2.0.4	2-(furan-2-yl)-~{N}5-[2-(4-phenylpiperidin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CN(CCC1c2ccccc2)CCNc5nc(N)n3c(nc(n3)c4ccco4)n5
InChI	InChI	1.03	InChI=1S/C21H24N8O/c22-19-25-20(26-21-24-18(27-29(19)21)17-7-4-14-30-17)23-10-13-28-11-8-16(9-12-28)15-5-2-1-3-6-15/h1-7,14,16H,8-13H2,(H3,22,23,24,25,26,27)
InChIKey	InChI	1.03	WUOOFKSGLYZAKD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(NCCN2CCC(CC2)c3ccccc3)nc4nc(nn14)c5occc5
SMILES	CACTVS	3.385	Nc1nc(NCCN2CCC(CC2)c3ccccc3)nc4nc(nn14)c5occc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1ccc(cc1)C2CCN(CC2)CCNc3nc(n4c(n3)nc(n4)c5ccco5)N
SMILES	OpenEye OEToolkits	2.0.4	c1ccc(cc1)C2CCN(CC2)CCNc3nc(n4c(n3)nc(n4)c5ccco5)N

221716

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