AD3

3-DEAZA-ADENOSINE

Created:	2000-12-18
Last modified:	2011-06-04

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4 entries where AD3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	4
Bond Count	35
Aromatic Bond Count	10

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Chemical Component Summary
Name	3-DEAZA-ADENOSINE
Systematic Name (OpenEye OEToolkits)	(2R,3R,4S,5R)-2-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Formula	C₁₁ H₁₄ N₄ O₄
Molecular Weight	266.253
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c3c(n(c1)C2OC(C(O)C2O)CO)ccnc3N
SMILES	CACTVS	3.341	Nc1nccc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	1.5.0	c1cnc(c2c1n(cn2)C3C(C(C(O3)CO)O)O)N
Canonical SMILES	CACTVS	3.341	Nc1nccc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cnc(c2c1n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI	InChI	1.03	InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1
InChIKey	InChI	1.03	DBZQFUNLCALWDY-PNHWDRBUSA-N

Drug Info: DrugBank

DrugBank ID	DB04546
Name	3-Deazaadenosine
Groups	experimental
Synonyms	3-Deazaadenosine Deaza-Ado 3-deaza-adenosine
Categories	Heterocyclic Compounds, Fused-Ring Isomerism Nucleic Acids, Nucleotides, and Nucleosides Nucleosides Purine Nucleosides Purines Ribonucleosides
CAS number	6736-58-9

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
IAG-nucleoside hydrolase	MAKNVVLDHDGNLDDFVAMVLLASNTEKVRLIGALCTDADCFVENGFNVT...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682