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Summary Geometry Related PDB entries

O3U

Summary

Name:	N-[(1R)-1,5-dicyano-4-(methylsulfanyl)-3-azaspiro[5.5]undeca-2,4-dien-2-yl]acetamide
Formula:	C15 H18 N4 O S
Formal charge:	0
Formula weight:	302.395 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(1R)-1,5-dicyano-4-(methylsulfanyl)-3-azaspiro[5.5]undeca-2,4-dien-2-yl]acetamide
OpenEye OEToolkits	2.0.7	~{N}-(1,5-dicyano-4-methylsulfanyl-3-azaspiro[5.5]undeca-2,4-dien-2-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(=O)NC1=NC(SC)=C(C#N)C2(CCCCC2)C1C#N
InChI	InChI	1.06	InChI=1S/C15H18N4OS/c1-10(20)18-13-11(8-16)15(6-4-3-5-7-15)12(9-17)14(19-13)21-2/h11H,3-7H2,1-2H3,(H,18,19,20)/t11-/m1/s1
InChIKey	InChI	1.06	NZKPFLQQMFCJHQ-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	CSC1=C(C#N)C2(CCCCC2)[C@H](C#N)C(=N1)NC(C)=O
SMILES	CACTVS	3.385	CSC1=C(C#N)C2(CCCCC2)[CH](C#N)C(=N1)NC(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)NC1=NC(=C(C2(C1C#N)CCCCC2)C#N)SC
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)NC1=NC(=C(C2(C1C#N)CCCCC2)C#N)SC

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