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Summary Geometry Related PDB entries

QF9

Summary

Name:	2-(3-chloro-5-cyanophenyl)-N-(isoquinolin-4-yl)acetamide
Formula:	C18 H12 Cl N3 O
Formal charge:	0
Formula weight:	321.76 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1cc(cc(Cl)c1)CC(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C18H12ClN3O/c19-15-6-12(5-13(7-15)9-20)8-18(23)22-17-11-21-10-14-3-1-2-4-16(14)17/h1-7,10-11H,8H2,(H,22,23)
InChIKey	InChI	1.06	RIBHDGSWGQEONR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cc(CC(=O)Nc2cncc3ccccc23)cc(c1)C#N
SMILES	CACTVS	3.385	Clc1cc(CC(=O)Nc2cncc3ccccc23)cc(c1)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)C#N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)C#N

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PDB entries from 2024-11-13

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