LSS

5'-O-(L-leucylsulfamoyl)adenosine

Created:	2013-01-11
Last modified:	2021-03-01

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10 entries where LSS is found as a standalone ligand1 entries where LSS is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	5
Bond Count	58
Aromatic Bond Count	10

2D diagram of LSS

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Chemical Component Summary
Name	5'-O-(L-leucylsulfamoyl)adenosine
Synonyms	5-O-N-LEUCYL-SULFAMOYLADENOSINE
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-[(2S)-2-azanyl-4-methyl-pentanoyl]sulfamate
Formula	C₁₆ H₂₅ N₇ O₇ S
Molecular Weight	459.477
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)CC(C)C
SMILES	CACTVS	3.370	CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N
Canonical SMILES	CACTVS	3.370	CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N
InChI	InChI	1.03	InChI=1S/C16H25N7O7S/c1-7(2)3-8(17)15(26)22-31(27,28)29-4-9-11(24)12(25)16(30-9)23-6-21-10-13(18)19-5-20-14(10)23/h5-9,11-12,16,24-25H,3-4,17H2,1-2H3,(H,22,26)(H2,18,19,20)/t8-,9+,11+,12+,16+/m0/s1
InChIKey	InChI	1.03	XFEDFDTWJLGMBO-LEJQEAHTSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1163081
PubChem	44593539, 5288690
ChEMBL	CHEMBL1163081

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.