ZIR

N-(3-methylbut-2-en-1-yl)adenosine

Created:	2011-05-23
Last modified:	2011-06-04

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3 entries where ZIR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	4
Bond Count	47
Aromatic Bond Count	10

2D diagram of ZIR

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Chemical Component Summary
Name	N-(3-methylbut-2-en-1-yl)adenosine
Systematic Name (OpenEye OEToolkits)	(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol
Formula	C₁₅ H₂₁ N₅ O₄
Molecular Weight	335.358
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)NC\C=C(/C)C
SMILES	CACTVS	3.370	CC(C)=CCNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	1.7.2	CC(=CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O)C
Canonical SMILES	CACTVS	3.370	CC(C)=CCNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	1.7.2	CC(=CCNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C
InChI	InChI	1.03	InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
InChIKey	InChI	1.03	USVMJSALORZVDV-SDBHATRESA-N

Drug Info: DrugBank

DrugBank ID	DB11933
Name	Riboprine
Groups	investigational
Description	Ipa has been used in trials studying the treatment of Nausea and Surgical Site Infection.
Synonyms	IPA riboprina Riboprine
Brand Names	CitraNatal 90 DHA
CAS number	7724-76-7

Related Resource References

Resource Name	Reference
PubChem	24405
ChEMBL	CHEMBL452867
ChEBI	CHEBI:62881

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.