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Summary Geometry Related PDB entries

2RS

Summary

Name:	4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile
Formula:	C26 H31 N7 O2
Formal charge:	0
Formula weight:	473.57 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile
OpenEye OEToolkits	1.7.6	4-[[4-(3-morpholin-4-ylpropoxy)-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl]amino]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1ccc(cc1)Nc2nc(nc(n2)Nc3c(cc(cc3C)C)C)OCCCN4CCOCC4
InChI	InChI	1.03	InChI=1S/C26H31N7O2/c1-18-15-19(2)23(20(3)16-18)29-25-30-24(28-22-7-5-21(17-27)6-8-22)31-26(32-25)35-12-4-9-33-10-13-34-14-11-33/h5-8,15-16H,4,9-14H2,1-3H3,(H2,28,29,30,31,32)
InChIKey	InChI	1.03	WHJBZYIBIYGODX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)c(Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4CCOCC4)n2)c(C)c1
SMILES	CACTVS	3.385	Cc1cc(C)c(Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4CCOCC4)n2)c(C)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(c(c(c1)C)Nc2nc(nc(n2)OCCCN3CCOCC3)Nc4ccc(cc4)C#N)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(c(c(c1)C)Nc2nc(nc(n2)OCCCN3CCOCC3)Nc4ccc(cc4)C#N)C

227344

数据于2024-11-13公开中

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