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Summary Geometry Related PDB entries

X52

Summary

Name:	N-(4-{[(3,5-dicyano-4-ethyl-6-{methyl[2-(methylamino)ethyl]amino}pyridin-2-yl)sulfanyl]methyl}phenyl)-N-methylmethanesulfonamide
Formula:	C22 H28 N6 O2 S2
Formal charge:	0
Formula weight:	472.627 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-{[(3,5-dicyano-4-ethyl-6-{methyl[2-(methylamino)ethyl]amino}pyridin-2-yl)sulfanyl]methyl}phenyl)-N-methylmethanesulfonamide
OpenEye OEToolkits	2.0.7	~{N}-[4-[[3,5-dicyano-4-ethyl-6-[methyl-[2-(methylamino)ethyl]amino]pyridin-2-yl]sulfanylmethyl]phenyl]-~{N}-methyl-methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCc1c(C#N)c(N(CCNC)C)nc(c1C#N)SCc2ccc(cc2)N(C)S(C)(=O)=O
InChI	InChI	1.03	InChI=1S/C22H28N6O2S2/c1-6-18-19(13-23)21(27(3)12-11-25-2)26-22(20(18)14-24)31-15-16-7-9-17(10-8-16)28(4)32(5,29)30/h7-10,25H,6,11-12,15H2,1-5H3
InChIKey	InChI	1.03	GQHBHKILJGTNGL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1c(C#N)c(SCc2ccc(cc2)N(C)[S](C)(=O)=O)nc(N(C)CCNC)c1C#N
SMILES	CACTVS	3.385	CCc1c(C#N)c(SCc2ccc(cc2)N(C)[S](C)(=O)=O)nc(N(C)CCNC)c1C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(c1C#N)SCc2ccc(cc2)N(C)S(=O)(=O)C)N(C)CCNC)C#N
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(c1C#N)SCc2ccc(cc2)N(C)S(=O)(=O)C)N(C)CCNC)C#N

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