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Summary Geometry Related PDB entries

RD5

Summary

Name:	2-(5-chloro-2-{[(methanesulfonyl)amino]methyl}phenyl)-N-(isoquinolin-4-yl)acetamide
Formula:	C19 H18 Cl N3 O3 S
Formal charge:	0
Formula weight:	403.883 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(5-chloro-2-{[(methanesulfonyl)amino]methyl}phenyl)-N-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits	2.0.7	2-[5-chloranyl-2-(methylsulfonylaminomethyl)phenyl]-~{N}-isoquinolin-4-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C19H18ClN3O3S/c1-27(25,26)22-11-13-6-7-16(20)8-15(13)9-19(24)23-18-12-21-10-14-4-2-3-5-17(14)18/h2-8,10,12,22H,9,11H2,1H3,(H,23,24)
InChIKey	InChI	1.06	NPWJYOOGEVTHDL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc2cncc3ccccc23
SMILES	CACTVS	3.385	C[S](=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc2cncc3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CS(=O)(=O)NCc1ccc(cc1CC(=O)Nc2cncc3c2cccc3)Cl
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)NCc1ccc(cc1CC(=O)Nc2cncc3c2cccc3)Cl

226707

數據於2024-10-30公開中

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