KT0

5'-O-[(2-hydroxybenzoyl)sulfamoyl]adenosine

Created:	2022-02-14
Last modified:	2022-05-18

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2 entries where KT0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	4
Bond Count	53
Aromatic Bond Count	16

2D diagram of KT0

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Chemical Component Summary
Name	5'-O-[(2-hydroxybenzoyl)sulfamoyl]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-hydroxyphenyl)carbonylsulfamate
Formula	C₁₇ H₁₈ N₆ O₈ S
Molecular Weight	466.425
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccccc1C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4ccccc4O)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4ccccc4O)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O
InChI	InChI	1.03	InChI=1S/C17H18N6O8S/c18-14-11-15(20-6-19-14)23(7-21-11)17-13(26)12(25)10(31-17)5-30-32(28,29)22-16(27)8-3-1-2-4-9(8)24/h1-4,6-7,10,12-13,17,24-26H,5H2,(H,22,27)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
InChIKey	InChI	1.03	SABYITLYKSVAAD-CNEMSGBDSA-N

Related Resource References

Resource Name	Reference
PubChem	636430
ChEMBL	CHEMBL371502

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.