8BR

8-BROMO-ADENOSINE-5'-MONOPHOSPHATE

Created:	1999-07-08
Last modified:	2011-06-04

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4 entries where 8BR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	4
Bond Count	39
Aromatic Bond Count	10

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Chemical Component Summary
Name	8-BROMO-ADENOSINE-5'-MONOPHOSPHATE
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-(6-amino-8-bromo-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate
Formula	C₁₀ H₁₃ Br N₅ O₇ P
Molecular Weight	426.117
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc2nc1c(ncnc1n2C3OC(C(O)C3O)COP(=O)(O)O)N
SMILES	CACTVS	3.341	Nc1ncnc2n([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c(Br)nc12
SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Canonical SMILES	CACTVS	3.341	Nc1ncnc2n([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c(Br)nc12
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
InChI	InChI	1.03	InChI=1S/C10H13BrN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
InChIKey	InChI	1.03	DNPIJKNXFSPNNY-UUOKFMHZSA-N

Drug Info: DrugBank

DrugBank ID	DB03349
Name	8-Bromo-Adenosine-5'-Monophosphate
Groups	experimental
Synonyms	8-Bromo-Adenosine-5'-Monophosphate

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
cAMP-specific 3',5'-cyclic phosphodiesterase 4B	MKKSRSVMTVMADDNVKDYFECSLSKSYSSSSNTLGIDLWRGRRCCSGNL...	unknown
Histidine triad nucleotide-binding protein 1	MADEIAKAQVARPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPT...	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