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- ChemComp-8BR: 8-BROMO-ADENOSINE-5'-MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: 8BR
NameName: 8-bromo-adenosine-5'-monophosphate

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Chemical information

Composition
Formula: C10H13BrN5O7P / Number of atoms: 37 / Formula weight: 426.117 / Formal charge: 0
Others

5rhn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8BR / Model coordinates PDB-ID: 5RHN
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04Brc2nc1c(ncnc1n2C3OC(C(O)C3O)COP(=O)(O)O)N
CACTVS 3.341Nc1ncnc2n([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c(Br)nc12
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)COP(=O)(O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c(Br)nc12
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03DNPIJKNXFSPNNY-UUOKFMHZSA-N

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SYSTEMATIC NAME

ACDLabs 10.048-bromoadenosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-5-(6-amino-8-bromo-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 4 items

PDB-1ro9:
CRYSTAL STRUCTURES OF THE CATALYTIC DOMAIN OF PHOSPHODIESTERASE 4B2B COMPLEXED WITH 8-Br-AMP

PDB-5o0j:
ADP-dependent glucokinase from Pyrococcus horikoshii

PDB-5rhn:
HISTIDINE TRIAD NUCLEOTIDE-BINDING PROTEIN (HINT) FROM RABBIT COMPLEXED WITH 8-BR-AMP

PDB-7d7u:
Crystal structure of Ago2 MID domain in complex with 8-Br-adenosin-5'-monophosphate

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