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Summary Geometry Related PDB entries

YO9

Summary

Name:	4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-8-oxo-8,9-dihydro-7H-purin-2-yl)amino]benzonitrile
Formula:	C23 H17 N7 O
Formal charge:	0
Formula weight:	407.427 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-8-oxo-8,9-dihydro-7H-purin-2-yl)amino]benzonitrile
OpenEye OEToolkits	2.0.7	4-[[9-[4-[(~{E})-2-cyanoethenyl]-2,6-dimethyl-phenyl]-8-oxidanylidene-7~{H}-purin-2-yl]amino]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1ccc(cc1)Nc1ncc2NC(=O)N(c2n1)c1c(C)cc(\C=C\C#N)cc1C
InChI	InChI	1.06	InChI=1S/C23H17N7O/c1-14-10-17(4-3-9-24)11-15(2)20(14)30-21-19(28-23(30)31)13-26-22(29-21)27-18-7-5-16(12-25)6-8-18/h3-8,10-11,13H,1-2H3,(H,28,31)(H,26,27,29)/b4-3+
InChIKey	InChI	1.06	NSCZUKITHKGKLS-ONEGZZNKSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(/C=C/C#N)cc(C)c1N2C(=O)Nc3cnc(Nc4ccc(cc4)C#N)nc23
SMILES	CACTVS	3.385	Cc1cc(C=CC#N)cc(C)c1N2C(=O)Nc3cnc(Nc4ccc(cc4)C#N)nc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1N2c3c(cnc(n3)Nc4ccc(cc4)C#N)NC2=O)C)/C=C/C#N
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1N2c3c(cnc(n3)Nc4ccc(cc4)C#N)NC2=O)C)C=CC#N

227344

数据于2024-11-13公开中

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