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Summary Geometry Related PDB entries

FWP

Summary

Name:	2-(2,4-dimethoxyphenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
Formula:	C23 H25 N3 O5 S
Formal charge:	0
Formula weight:	455.527 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(2,4-dimethoxyphenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
OpenEye OEToolkits	2.0.6	2-(2,4-dimethoxyphenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CN(CCN1C(Cc2c(cc(OC)cc2)OC)=O)S(=O)(=O)c4c3ccncc3ccc4
InChI	InChI	1.03	InChI=1S/C23H25N3O5S/c1-30-19-7-6-17(21(15-19)31-2)14-23(27)25-10-12-26(13-11-25)32(28,29)22-5-3-4-18-16-24-9-8-20(18)22/h3-9,15-16H,10-14H2,1-2H3
InChIKey	InChI	1.03	MEHDVSZDAVOOKI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(CC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)c(OC)c1
SMILES	CACTVS	3.385	COc1ccc(CC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)c(OC)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccc(c(c1)OC)CC(=O)N2CCN(CC2)S(=O)(=O)c3cccc4c3ccnc4
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(c(c1)OC)CC(=O)N2CCN(CC2)S(=O)(=O)c3cccc4c3ccnc4

218500

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