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Summary Geometry Related PDB entries

QI4

Summary

Name:	(2S)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)propanamide
Formula:	C18 H14 Cl2 N2 O
Formal charge:	0
Formula weight:	345.223 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)propanamide
OpenEye OEToolkits	2.0.7	(2~{S})-2-(3,4-dichlorophenyl)-~{N}-isoquinolin-4-yl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1Cl)C(C)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C18H14Cl2N2O/c1-11(12-6-7-15(19)16(20)8-12)18(23)22-17-10-21-9-13-4-2-3-5-14(13)17/h2-11H,1H3,(H,22,23)/t11-/m0/s1
InChIKey	InChI	1.06	MTMXPPBZDNZMGK-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
SMILES	CACTVS	3.385	C[CH](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3

218853

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