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Summary Geometry Related PDB entries

RLH

Summary

Name:	2-(3-chlorophenyl)-N-{7-[2-(pyrrolidin-1-yl)ethoxy]isoquinolin-4-yl}acetamide
Formula:	C23 H24 Cl N3 O2
Formal charge:	0
Formula weight:	409.909 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(3-chlorophenyl)-N-{7-[2-(pyrrolidin-1-yl)ethoxy]isoquinolin-4-yl}acetamide
OpenEye OEToolkits	2.0.7	2-(3-chlorophenyl)-~{N}-[7-(2-pyrrolidin-1-ylethoxy)isoquinolin-4-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)CC(=O)Nc1cncc2cc(OCCN3CCCC3)ccc21
InChI	InChI	1.06	InChI=1S/C23H24ClN3O2/c24-19-5-3-4-17(12-19)13-23(28)26-22-16-25-15-18-14-20(6-7-21(18)22)29-11-10-27-8-1-2-9-27/h3-7,12,14-16H,1-2,8-11,13H2,(H,26,28)
InChIKey	InChI	1.06	MIPAPSMIEZDAGL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cccc(CC(=O)Nc2cncc3cc(OCCN4CCCC4)ccc23)c1
SMILES	CACTVS	3.385	Clc1cccc(CC(=O)Nc2cncc3cc(OCCN4CCCC4)ccc23)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)OCCN4CCCC4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)OCCN4CCCC4

222926

數據於2024-07-24公開中

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