English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

O9O

Summary

Name:	N-{3-chloro-5-[(6-methoxypyridin-2-yl)oxy]phenyl}-2-(isoquinolin-4-yl)acetamide
Formula:	C23 H18 Cl N3 O3
Formal charge:	0
Formula weight:	419.86 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{3-chloro-5-[(6-methoxypyridin-2-yl)oxy]phenyl}-2-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits	2.0.7	~{N}-[3-chloranyl-5-(6-methoxypyridin-2-yl)oxy-phenyl]-2-isoquinolin-4-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1cccc(Oc2cc(NC(=O)Cc3cncc4ccccc43)cc(Cl)c2)n1
InChI	InChI	1.06	InChI=1S/C23H18ClN3O3/c1-29-22-7-4-8-23(27-22)30-19-11-17(24)10-18(12-19)26-21(28)9-16-14-25-13-15-5-2-3-6-20(15)16/h2-8,10-14H,9H2,1H3,(H,26,28)
InChIKey	InChI	1.06	ZJXCDXGMXIYGBJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(Oc2cc(Cl)cc(NC(=O)Cc3cncc4ccccc34)c2)n1
SMILES	CACTVS	3.385	COc1cccc(Oc2cc(Cl)cc(NC(=O)Cc3cncc4ccccc34)c2)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cccc(n1)Oc2cc(cc(c2)Cl)NC(=O)Cc3cncc4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	COc1cccc(n1)Oc2cc(cc(c2)Cl)NC(=O)Cc3cncc4c3cccc4

227111

数据于2024-11-06公开中

PDB statistics

PDBj update info

Contact PDBj

numon