FWP

2-(2,4-dimethoxyphenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one

Created:	2018-04-23
Last modified:	2019-05-01

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1 entries where FWP is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	60
Aromatic Bond Count	17

2D diagram of FWP

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Chemical Component Summary
Name	2-(2,4-dimethoxyphenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
Systematic Name (OpenEye OEToolkits)	2-(2,4-dimethoxyphenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone
Formula	C₂₃ H₂₅ N₃ O₅ S
Molecular Weight	455.527
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CN(CCN1C(Cc2c(cc(OC)cc2)OC)=O)S(=O)(=O)c4c3ccncc3ccc4
SMILES	CACTVS	3.385	COc1ccc(CC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)c(OC)c1
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(c(c1)OC)CC(=O)N2CCN(CC2)S(=O)(=O)c3cccc4c3ccnc4
Canonical SMILES	CACTVS	3.385	COc1ccc(CC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)c(OC)c1
Canonical SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(c(c1)OC)CC(=O)N2CCN(CC2)S(=O)(=O)c3cccc4c3ccnc4
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

Related Resource References

Resource Name	Reference
PubChem	138105928

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.