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Summary Geometry Related PDB entries

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Summary

Name:	2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-N~2~-(methoxyacetyl)-L-alaninamide
Formula:	C21 H19 Cl2 N3 O3
Formal charge:	0
Formula weight:	432.3 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-N~2~-(methoxyacetyl)-L-alaninamide
OpenEye OEToolkits	2.0.7	(2~{R})-2-(3,4-dichlorophenyl)-~{N}-isoquinolin-4-yl-2-(2-methoxyethanoylamino)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1Cl)C(C)(NC(=O)COC)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C21H19Cl2N3O3/c1-21(26-19(27)12-29-2,14-7-8-16(22)17(23)9-14)20(28)25-18-11-24-10-13-5-3-4-6-15(13)18/h3-11H,12H2,1-2H3,(H,25,28)(H,26,27)/t21-/m1/s1
InChIKey	InChI	1.06	MDXYQARUSPNBMR-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	COCC(=O)N[C@@](C)(C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
SMILES	CACTVS	3.385	COCC(=O)N[C](C)(C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)COC
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)COC

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