FWY

hydroxy(3-{4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carbonyl}phenyl)oxoammonium

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

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1 entries where FWY is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	49
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	17

2D diagram of FWY

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Chemical Component Summary
Name	hydroxy(3-{4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carbonyl}phenyl)oxoammonium
Systematic Name (OpenEye OEToolkits)	[3-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)carbonylphenyl]-oxidanyl-oxidanylidene-azanium
Formula	C₂₀ H₁₉ N₄ O₅ S
Molecular Weight	427.454
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(N1CCN(CC1)S(c2cccc3c2ccnc3)(=O)=O)(c4cccc([N+](O)=O)c4)=O
SMILES	CACTVS	3.385	O[N+](=O)c1cccc(c1)C(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)[N+](=O)O)C(=O)N2CCN(CC2)S(=O)(=O)c3cccc4c3ccnc4
Canonical SMILES	CACTVS	3.385	O[N+](=O)c1cccc(c1)C(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)[N+](=O)O)C(=O)N2CCN(CC2)S(=O)(=O)c3cccc4c3ccnc4
InChI	InChI	1.03	InChI=1S/C20H19N4O5S/c25-20(15-3-1-5-17(13-15)24(26)27)22-9-11-23(12-10-22)30(28,29)19-6-2-4-16-14-21-8-7-18(16)19/h1-8,13-14H,9-12H2,(H,26,27)/q+1
InChIKey	InChI	1.03	JQYQEKDPLZLZII-UHFFFAOYSA-N

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.