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Summary Geometry Related PDB entries

NZK

Summary

Name:	2-(4-acetylpiperazin-1-yl)-N-(isoquinolin-4-yl)acetamide
Formula:	C17 H20 N4 O2
Formal charge:	0
Formula weight:	312.366 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(4-acetylpiperazin-1-yl)-N-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits	2.0.7	2-(4-ethanoylpiperazin-1-yl)-~{N}-isoquinolin-4-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(CN1CCN(CC1)C(C)=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C17H20N4O2/c1-13(22)21-8-6-20(7-9-21)12-17(23)19-16-11-18-10-14-4-2-3-5-15(14)16/h2-5,10-11H,6-9,12H2,1H3,(H,19,23)
InChIKey	InChI	1.06	SIFMSWJDYLFFPS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CCN(CC1)CC(=O)Nc2cncc3ccccc23
SMILES	CACTVS	3.385	CC(=O)N1CCN(CC1)CC(=O)Nc2cncc3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1CCN(CC1)CC(=O)Nc2cncc3c2cccc3
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1CCN(CC1)CC(=O)Nc2cncc3c2cccc3

218853

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