FWG

cycloheptyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone

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

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1 entries where FWG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	11

2D diagram of FWG

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Chemical Component Summary
Name	cycloheptyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone
Systematic Name (OpenEye OEToolkits)	cycloheptyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone
Formula	C₂₁ H₂₇ N₃ O₃ S
Molecular Weight	401.522
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CN(CCN1C(=O)C2CCCCCC2)S(=O)(=O)c4c3ccncc3ccc4
SMILES	CACTVS	3.385	O=C(C1CCCCCC1)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34
SMILES	OpenEye OEToolkits	2.0.6	c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)C4CCCCCC4
Canonical SMILES	CACTVS	3.385	O=C(C1CCCCCC1)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)C4CCCCCC4
InChI	InChI	1.03	InChI=1S/C21H27N3O3S/c25-21(17-6-3-1-2-4-7-17)23-12-14-24(15-13-23)28(26,27)20-9-5-8-18-16-22-11-10-19(18)20/h5,8-11,16-17H,1-4,6-7,12-15H2
InChIKey	InChI	1.03	BNXUOKAWQPMNQC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	138105924

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.