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Summary Geometry Related PDB entries

QTC

Summary

Name:	2-(3-chloro-5-ethylphenyl)-N-(isoquinolin-4-yl)acetamide
Formula:	C19 H17 Cl N2 O
Formal charge:	0
Formula weight:	324.804 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(3-chloro-5-ethylphenyl)-N-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits	2.0.7	2-(3-chloranyl-5-ethyl-phenyl)-~{N}-isoquinolin-4-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCc1cc(cc(Cl)c1)CC(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C19H17ClN2O/c1-2-13-7-14(9-16(20)8-13)10-19(23)22-18-12-21-11-15-5-3-4-6-17(15)18/h3-9,11-12H,2,10H2,1H3,(H,22,23)
InChIKey	InChI	1.06	AJZWQKNTPFPYEK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1
SMILES	CACTVS	3.385	CCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3
SMILES	OpenEye OEToolkits	2.0.7	CCc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3

218853

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