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Summary Geometry Related PDB entries

QOO

Summary

Name:	2-{3-chloro-5-[4-(ethanesulfonyl)piperazin-1-yl]phenyl}-N-(isoquinolin-4-yl)acetamide
Formula:	C23 H25 Cl N4 O3 S
Formal charge:	0
Formula weight:	472.988 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{3-chloro-5-[4-(ethanesulfonyl)piperazin-1-yl]phenyl}-N-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits	2.0.7	2-[3-chloranyl-5-(4-ethylsulfonylpiperazin-1-yl)phenyl]-~{N}-isoquinolin-4-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(CC)N1CCN(CC1)c1cc(CC(=O)Nc2cncc3ccccc32)cc(Cl)c1
InChI	InChI	1.06	InChI=1S/C23H25ClN4O3S/c1-2-32(30,31)28-9-7-27(8-10-28)20-12-17(11-19(24)14-20)13-23(29)26-22-16-25-15-18-5-3-4-6-21(18)22/h3-6,11-12,14-16H,2,7-10,13H2,1H3,(H,26,29)
InChIKey	InChI	1.06	FPNVOOOMGSKXIQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[S](=O)(=O)N1CCN(CC1)c2cc(Cl)cc(CC(=O)Nc3cncc4ccccc34)c2
SMILES	CACTVS	3.385	CC[S](=O)(=O)N1CCN(CC1)c2cc(Cl)cc(CC(=O)Nc3cncc4ccccc34)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCS(=O)(=O)N1CCN(CC1)c2cc(cc(c2)Cl)CC(=O)Nc3cncc4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	CCS(=O)(=O)N1CCN(CC1)c2cc(cc(c2)Cl)CC(=O)Nc3cncc4c3cccc4

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