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Summary Geometry Related PDB entries

4XO

Summary

Name:	6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylindolizine-2-carbonitrile
Formula:	C21 H16 N8
Formal charge:	0
Formula weight:	380.405 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylindolizine-2-carbonitrile
OpenEye OEToolkits	1.9.2	6-[[4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl]amino]-5,7-dimethyl-indolizine-2-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(cn4c1cc(c(Nc2ncnc(n2)Nc3ccc(C#N)cc3)c4C)C)C#N
InChI	InChI	1.03	InChI=1S/C21H16N8/c1-13-7-18-8-16(10-23)11-29(18)14(2)19(13)27-21-25-12-24-20(28-21)26-17-5-3-15(9-22)4-6-17/h3-8,11-12H,1-2H3,(H2,24,25,26,27,28)
InChIKey	InChI	1.03	IYSJEEHVVBKNIW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc2cc(cn2c(C)c1Nc3ncnc(Nc4ccc(cc4)C#N)n3)C#N
SMILES	CACTVS	3.385	Cc1cc2cc(cn2c(C)c1Nc3ncnc(Nc4ccc(cc4)C#N)n3)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc2cc(cn2c(c1Nc3ncnc(n3)Nc4ccc(cc4)C#N)C)C#N
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc2cc(cn2c(c1Nc3ncnc(n3)Nc4ccc(cc4)C#N)C)C#N

222415

数据于2024-07-10公开中

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