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Summary

Name:	5-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}pyrimidin-2-yl)amino]-2-[4-(methanesulfonyl)piperazin-1-yl]benzonitrile
Formula:	C27 H27 N7 O3 S
Formal charge:	0
Formula weight:	529.613 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}pyrimidin-2-yl)amino]-2-[4-(methanesulfonyl)piperazin-1-yl]benzonitrile
OpenEye OEToolkits	2.0.7	5-[[4-[4-[(~{E})-2-cyanoethenyl]-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(C)(=O)N1CCN(CC1)c1ccc(Nc2nc(Oc3c(C)cc(\C=C\C#N)cc3C)ccn2)cc1C#N
InChI	InChI	1.06	InChI=1S/C27H27N7O3S/c1-19-15-21(5-4-9-28)16-20(2)26(19)37-25-8-10-30-27(32-25)31-23-6-7-24(22(17-23)18-29)33-11-13-34(14-12-33)38(3,35)36/h4-8,10,15-17H,11-14H2,1-3H3,(H,30,31,32)/b5-4+
InChIKey	InChI	1.06	MMKBLGUSICHJOZ-SNAWJCMRSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(\C=C\C#N)cc(C)c1Oc2ccnc(Nc3ccc(N4CCN(CC4)[S](C)(=O)=O)c(c3)C#N)n2
SMILES	CACTVS	3.385	Cc1cc(C=CC#N)cc(C)c1Oc2ccnc(Nc3ccc(N4CCN(CC4)[S](C)(=O)=O)c(c3)C#N)n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1Oc2ccnc(n2)Nc3ccc(c(c3)C#N)N4CCN(CC4)S(=O)(=O)C)C)/C=C/C#N
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1Oc2ccnc(n2)Nc3ccc(c(c3)C#N)N4CCN(CC4)S(=O)(=O)C)C)C=CC#N

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