IXN

2-(4-dodecyl-1H-1,2,3-triazol-1-yl)-5'-O-{[(2-hydroxyphenyl)carbonyl]sulfamoyl}adenosine

Created:	2010-08-03
Last modified:	2021-03-13

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1 entries where IXN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	92
Chiral Atom Count	4
Bond Count	96
Aromatic Bond Count	22

2D diagram of IXN

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Chemical Component Summary
Name	2-(4-dodecyl-1H-1,2,3-triazol-1-yl)-5'-O-{[(2-hydroxyphenyl)carbonyl]sulfamoyl}adenosine
Synonyms	2-(4-n-dodecyl-1,2,3-triazol-1-yl)-5'-O-[N-(2-hydroxybenzoyl)sulfamoyl]adenosine
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-[6-azanyl-2-(4-dodecyl-1,2,3-triazol-1-yl)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methyl N-(2-hydroxyphenyl)carbonylsulfamate
Formula	C₃₁ H₄₃ N₉ O₈ S
Molecular Weight	701.794
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccccc1O)NS(=O)(=O)OCC5OC(n3cnc2c(nc(nc23)n4nnc(c4)CCCCCCCCCCCC)N)C(O)C5O
SMILES	CACTVS	3.370	CCCCCCCCCCCCc1cn(nn1)c2nc(N)c3ncn([CH]4O[CH](CO[S](=O)(=O)NC(=O)c5ccccc5O)[CH](O)[CH]4O)c3n2
SMILES	OpenEye OEToolkits	1.7.0	CCCCCCCCCCCCc1cn(nn1)c2nc(c3c(n2)n(cn3)C4C(C(C(O4)COS(=O)(=O)NC(=O)c5ccccc5O)O)O)N
Canonical SMILES	CACTVS	3.370	CCCCCCCCCCCCc1cn(nn1)c2nc(N)c3ncn([C@@H]4O[C@H](CO[S](=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2
Canonical SMILES	OpenEye OEToolkits	1.7.0	CCCCCCCCCCCCc1cn(nn1)c2nc(c3c(n2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COS(=O)(=O)NC(=O)c5ccccc5O)O)O)N
InChI	InChI	1.03	InChI=1S/C31H43N9O8S/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-40(38-36-20)31-34-27(32)24-28(35-31)39(19-33-24)30-26(43)25(42)23(48-30)18-47-49(45,46)37-29(44)21-15-12-13-16-22(21)41/h12-13,15-17,19,23,25-26,30,41-43H,2-11,14,18H2,1H3,(H,37,44)(H2,32,34,35)/t23-,25-,26-,30-/m1/s1
InChIKey	InChI	1.03	IZIYHQKZTVZLLO-NYBSAPDNSA-N

Related Resource References

Resource Name	Reference
PubChem	25158419
ChEMBL	CHEMBL1198807

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.