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Summary Geometry Related PDB entries

LQU

Summary

Name:	3-[(4R)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzonitrile
Formula:	C18 H16 N2 O
Formal charge:	0
Formula weight:	276.332 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(4R)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzonitrile
OpenEye OEToolkits	2.0.7	3-[(4~{R})-2-ethanoyl-3,4-dihydro-1~{H}-isoquinolin-4-yl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1cccc(c1)C1CN(Cc2ccccc21)C(C)=O
InChI	InChI	1.06	InChI=1S/C18H16N2O/c1-13(21)20-11-16-6-2-3-8-17(16)18(12-20)15-7-4-5-14(9-15)10-19/h2-9,18H,11-12H2,1H3/t18-/m1/s1
InChIKey	InChI	1.06	HZRMBUYOMGCVMU-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1C[C@H](c2cccc(c2)C#N)c3ccccc3C1
SMILES	CACTVS	3.385	CC(=O)N1C[CH](c2cccc(c2)C#N)c3ccccc3C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1Cc2ccccc2[C@H](C1)c3cccc(c3)C#N
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1Cc2ccccc2C(C1)c3cccc(c3)C#N

218853

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