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Summary Geometry Related PDB entries

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Summary

Name:	7-(cyclopropylamino)-5-[[3-(1,2,4-triazol-4-yl)phenyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Formula:	C18 H15 N9
Formal charge:	0
Formula weight:	357.372 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	7-(cyclopropylamino)-5-[[3-(1,2,4-triazol-4-yl)phenyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H15N9/c19-8-12-9-22-27-17(24-13-4-5-13)7-16(25-18(12)27)23-14-2-1-3-15(6-14)26-10-20-21-11-26/h1-3,6-7,9-11,13,24H,4-5H2,(H,23,25)
InChIKey	InChI	1.06	ZWDZBVVAOMPNNO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N#Cc1cnn2c(NC3CC3)cc(Nc4cccc(c4)n5cnnc5)nc12
SMILES	CACTVS	3.385	N#Cc1cnn2c(NC3CC3)cc(Nc4cccc(c4)n5cnnc5)nc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)n2cnnc2)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)n2cnnc2)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5

223166

数据于2024-07-31公开中

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