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Summary Geometry Related PDB entries

QFU

Summary

Name:	2-(3-cyanophenyl)-N-(isoquinolin-4-yl)acetamide
Formula:	C18 H13 N3 O
Formal charge:	0
Formula weight:	287.315 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(3-cyanophenyl)-N-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits	2.0.7	2-(3-cyanophenyl)-~{N}-isoquinolin-4-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1cccc(c1)CC(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C18H13N3O/c19-10-14-5-3-4-13(8-14)9-18(22)21-17-12-20-11-15-6-1-2-7-16(15)17/h1-8,11-12H,9H2,(H,21,22)
InChIKey	InChI	1.06	BVFDAXUESDGGQS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(Cc1cccc(c1)C#N)Nc2cncc3ccccc23
SMILES	CACTVS	3.385	O=C(Cc1cccc(c1)C#N)Nc2cncc3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)C#N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)C#N

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