6IA

N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE

Created:	2001-01-19
Last modified:	2011-06-04

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1 entries where 6IA is found as a standalone ligand13 entries where 6IA is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	4
Bond Count	54
Aromatic Bond Count	10

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Chemical Component Summary
Name	N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbutylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
Formula	C₁₅ H₂₄ N₅ O₇ P
Molecular Weight	417.354
Type	RNA LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NCCC(C)C)C(O)C3O
SMILES	CACTVS	3.341	CC(C)CCNc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	1.5.0	CC(C)CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O
Canonical SMILES	CACTVS	3.341	CC(C)CCNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)CCNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
InChI	InChI	1.03	InChI=1S/C15H24N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h6-9,11-12,15,21-22H,3-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1
InChIKey	InChI	1.03	GZJXCRHEMLAMRA-SDBHATRESA-N

Drug Info: DrugBank

DrugBank ID	DB07205
Name	N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE
Groups	experimental
Synonyms	N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Tyrosine--tRNA ligase, cytoplasmic	MGDAPSPEEKLHLITRNLQEVLGEEKLKEILKERELKIYWGTATTGKPHV...	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