KAA

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

Created:	2007-04-13
Last modified:	2020-06-05

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9 entries where KAA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	5
Bond Count	60
Aromatic Bond Count	10

2D diagram of KAA

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Chemical Component Summary
Name	5'-O-[(L-LYSYLAMINO)SULFONYL]ADENOSINE
Synonyms	5'-O-[N-(L-LYSYL)SULFAMOYL]ADENOSINE
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-[(2S)-2,6-diaminohexanoyl]sulfamate
Formula	C₁₆ H₂₆ N₈ O₇ S
Molecular Weight	474.492
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)CCCCN
SMILES	CACTVS	3.341	NCCCC[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CCCCN)N)O)O)N
Canonical SMILES	CACTVS	3.341	NCCCC[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	1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CCCCN)N)O)O)N
InChI	InChI	1.03	InChI=1S/C16H26N8O7S/c17-4-2-1-3-8(18)15(27)23-32(28,29)30-5-9-11(25)12(26)16(31-9)24-7-22-10-13(19)20-6-21-14(10)24/h6-9,11-12,16,25-26H,1-5,17-18H2,(H,23,27)(H2,19,20,21)/t8-,9+,11+,12+,16+/m0/s1
InChIKey	InChI	1.03	NARKTLKJPPMFJF-LEJQEAHTSA-N

Related Resource References

Resource Name	Reference
PubChem	44576959, 42647291
ChEMBL	CHEMBL1163083

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.