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Summary Geometry Related PDB entries

KY6

Summary

Name:	4-[(Z)-1-cyano-2-{6-[(2-hydroxyethyl)(methyl)amino]-1-benzothiophen-2-yl}ethenyl]benzonitrile
Formula:	C21 H17 N3 O S
Formal charge:	0
Formula weight:	359.444 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(Z)-1-cyano-2-{6-[(2-hydroxyethyl)(methyl)amino]-1-benzothiophen-2-yl}ethenyl]benzonitrile
OpenEye OEToolkits	2.0.7	4-[(~{Z})-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]ethenyl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCCN(C)c1ccc2cc(\C=C(/C#N)c3ccc(C#N)cc3)sc2c1
InChI	InChI	1.03	InChI=1S/C21H17N3OS/c1-24(8-9-25)19-7-6-17-10-20(26-21(17)12-19)11-18(14-23)16-4-2-15(13-22)3-5-16/h2-7,10-12,25H,8-9H2,1H3/b18-11+
InChIKey	InChI	1.03	WXTHEUULEXARCU-WOJGMQOQSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(CCO)c1ccc2cc(sc2c1)\C=C(/C#N)c3ccc(cc3)C#N
SMILES	CACTVS	3.385	CN(CCO)c1ccc2cc(sc2c1)C=C(C#N)c3ccc(cc3)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(CCO)c1ccc2cc(sc2c1)/C=C(\C#N)/c3ccc(cc3)C#N
SMILES	OpenEye OEToolkits	2.0.7	CN(CCO)c1ccc2cc(sc2c1)C=C(C#N)c3ccc(cc3)C#N

222415

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