W5Y

5'-O-(L-phenylalanylsulfamoyl)adenosine

Created:	2020-09-29
Last modified:	2021-05-12

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2 entries where W5Y is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	5
Bond Count	60
Aromatic Bond Count	16

2D diagram of W5Y

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Chemical Component Summary
Name	5'-O-(L-phenylalanylsulfamoyl)adenosine
Systematic Name (OpenEye OEToolkits)	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-phenyl-propanoyl]sulfamate
Formula	C₁₉ H₂₃ N₇ O₇ S
Molecular Weight	493.494
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccccc1CC(N)C(=O)NS(=O)(OCC2OC(C(C2O)O)n3c4c(nc3)c(ncn4)N)=O
SMILES	CACTVS	3.385	N[CH](Cc1ccccc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N
Canonical SMILES	CACTVS	3.385	N[C@@H](Cc1ccccc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N
InChI	InChI	1.03	InChI=1S/C19H23N7O7S/c20-11(6-10-4-2-1-3-5-10)18(29)25-34(30,31)32-7-12-14(27)15(28)19(33-12)26-9-24-13-16(21)22-8-23-17(13)26/h1-5,8-9,11-12,14-15,19,27-28H,6-7,20H2,(H,25,29)(H2,21,22,23)/t11-,12+,14+,15+,19+/m0/s1
InChIKey	InChI	1.03	QGOJGCAOMCBQFJ-QTOWJTHWSA-N

Related Resource References

Resource Name	Reference
PubChem	44593543, 11225648
ChEMBL	CHEMBL1162053

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.