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Summary Geometry Related PDB entries

QL3

Summary

Name:	N-(6-acetamidopyridin-3-yl)-N-[(3-chlorophenyl)methyl]-2-(isoquinolin-4-yl)acetamide
Formula:	C25 H21 Cl N4 O2
Formal charge:	0
Formula weight:	444.913 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(6-acetamidopyridin-3-yl)-N-[(3-chlorophenyl)methyl]-2-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits	2.0.7	~{N}-(6-acetamidopyridin-3-yl)-~{N}-[(3-chlorophenyl)methyl]-2-isoquinolin-4-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C)Nc1ccc(cn1)N(Cc1cccc(Cl)c1)C(=O)Cc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C25H21ClN4O2/c1-17(31)29-24-10-9-22(15-28-24)30(16-18-5-4-7-21(26)11-18)25(32)12-20-14-27-13-19-6-2-3-8-23(19)20/h2-11,13-15H,12,16H2,1H3,(H,28,29,31)
InChIKey	InChI	1.06	LTNIKFLJOUNFAI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)Nc1ccc(cn1)N(Cc2cccc(Cl)c2)C(=O)Cc3cncc4ccccc34
SMILES	CACTVS	3.385	CC(=O)Nc1ccc(cn1)N(Cc2cccc(Cl)c2)C(=O)Cc3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)Nc1ccc(cn1)N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)Nc1ccc(cn1)N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4

222624

PDB entries from 2024-07-17

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