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Summary Geometry Related PDB entries

NO0

Summary

Name:	2-(3-ethynylphenyl)-N-(isoquinolin-4-yl)acetamide
Formula:	C19 H14 N2 O
Formal charge:	0
Formula weight:	286.327 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C#Cc1cccc(c1)CC(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C19H14N2O/c1-2-14-6-5-7-15(10-14)11-19(22)21-18-13-20-12-16-8-3-4-9-17(16)18/h1,3-10,12-13H,11H2,(H,21,22)
InChIKey	InChI	1.06	CLLYBOMGFSNDSO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(Cc1cccc(c1)C#C)Nc2cncc3ccccc23
SMILES	CACTVS	3.385	O=C(Cc1cccc(c1)C#C)Nc2cncc3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C#Cc1cccc(c1)CC(=O)Nc2cncc3c2cccc3
SMILES	OpenEye OEToolkits	2.0.7	C#Cc1cccc(c1)CC(=O)Nc2cncc3c2cccc3

218853

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