WSA

5'-O-[(L-TRYPTOPHYLAMINO)SULFONYL]ADENOSINE

Created:	2007-07-12
Last modified:	2011-06-04

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2 entries where WSA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	5
Bond Count	65
Aromatic Bond Count	20

2D diagram of WSA

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Chemical Component Summary
Name	5'-O-[(L-TRYPTOPHYLAMINO)SULFONYL]ADENOSINE
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]sulfamate
Formula	C₂₁ H₂₄ N₈ O₇ S
Molecular Weight	532.53
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)Cc5c4ccccc4nc5
SMILES	CACTVS	3.341	N[CH](Cc1c[nH]c2ccccc12)C(=O)N[S](=O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(c[nH]2)CC(C(=O)NS(=O)(=O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)N
Canonical SMILES	CACTVS	3.341	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[S](=O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)N
InChI	InChI	1.03	InChI=1S/C21H24N8O7S/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)20(32)28-37(33,34)35-7-14-16(30)17(31)21(36-14)29-9-27-15-18(23)25-8-26-19(15)29/h1-4,6,8-9,12,14,16-17,21,24,30-31H,5,7,22H2,(H,28,32)(H2,23,25,26)/t12-,14+,16+,17+,21+/m0/s1
InChIKey	InChI	1.03	RQAVKMXDGHWLGD-BFNSABJLSA-N

Related Resource References

Resource Name	Reference
PubChem	24771756, 44593542
ChEMBL	CHEMBL1163060

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.