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Summary Geometry Related PDB entries

QD9

Summary

Name:	N-[(3-chlorophenyl)methyl]-N-[5-(dimethylamino)pyridin-2-yl]-2-(isoquinolin-4-yl)acetamide
Formula:	C25 H23 Cl N4 O
Formal charge:	0
Formula weight:	430.929 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(3-chlorophenyl)methyl]-N-[5-(dimethylamino)pyridin-2-yl]-2-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits	2.0.7	~{N}-[(3-chlorophenyl)methyl]-~{N}-[5-(dimethylamino)pyridin-2-yl]-2-isoquinolin-4-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C)c1cnc(cc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C25H23ClN4O/c1-29(2)22-10-11-24(28-16-22)30(17-18-6-5-8-21(26)12-18)25(31)13-20-15-27-14-19-7-3-4-9-23(19)20/h3-12,14-16H,13,17H2,1-2H3
InChIKey	InChI	1.06	UJFDJUBIAPUKQV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1ccc(nc1)N(Cc2cccc(Cl)c2)C(=O)Cc3cncc4ccccc34
SMILES	CACTVS	3.385	CN(C)c1ccc(nc1)N(Cc2cccc(Cl)c2)C(=O)Cc3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(nc1)N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(nc1)N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4

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