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Summary Geometry Related PDB entries

P55

Summary

Name:	2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
Formula:	C18 H20 N8
Formal charge:	0
Formula weight:	348.405 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-(4-ethylpiperazin-1-yl)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
OpenEye OEToolkits	1.5.0	2-(4-ethylpiperazin-1-yl)-4-phenylazanyl-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc1cnn2c(nc(nc12)N3CCN(CC)CC3)Nc4ccccc4
SMILES_CANONICAL	CACTVS	3.341	CCN1CCN(CC1)c2nc(Nc3ccccc3)n4ncc(C#N)c4n2
SMILES	CACTVS	3.341	CCN1CCN(CC1)c2nc(Nc3ccccc3)n4ncc(C#N)c4n2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCN1CCN(CC1)c2nc3c(cnn3c(n2)Nc4ccccc4)C#N
SMILES	OpenEye OEToolkits	1.5.0	CCN1CCN(CC1)c2nc3c(cnn3c(n2)Nc4ccccc4)C#N
InChI	InChI	1.03	InChI=1S/C18H20N8/c1-2-24-8-10-25(11-9-24)17-22-16-14(12-19)13-20-26(16)18(23-17)21-15-6-4-3-5-7-15/h3-7,13H,2,8-11H2,1H3,(H,21,22,23)
InChIKey	InChI	1.03	BIFHJPUTQBOBGJ-UHFFFAOYSA-N

222624

数据于2024-07-17公开中

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