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Summary Geometry Related PDB entries

QX9

Summary

Name:	2-(3-chlorophenyl)-N-(6-methylisoquinolin-4-yl)acetamide
Formula:	C18 H15 Cl N2 O
Formal charge:	0
Formula weight:	310.778 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(3-chlorophenyl)-N-(6-methylisoquinolin-4-yl)acetamide
OpenEye OEToolkits	2.0.7	2-(3-chlorophenyl)-~{N}-(6-methylisoquinolin-4-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)CC(=O)Nc1cncc2ccc(C)cc21
InChI	InChI	1.06	InChI=1S/C18H15ClN2O/c1-12-5-6-14-10-20-11-17(16(14)7-12)21-18(22)9-13-3-2-4-15(19)8-13/h2-8,10-11H,9H2,1H3,(H,21,22)
InChIKey	InChI	1.06	BSUXNZPXAUGDQM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
SMILES	CACTVS	3.385	Cc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl

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