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- ChemComp-RP2: (2R,4aR,6R,7R,7aS)-6-(6-amino-8-bromo-9H-purin-9-yl)tetrahydro-4H... -

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Basic information

EntryDatabase: PDB chemical components / ID: RP2
NameName: (2R,4aR,6R,7R,7aS)-6-(6-amino-8-bromo-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol
Synonyms: 8-Bromoadenosine-3',5'-cyclic monophosphorothioate

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Chemical information

Composition
Formula: C10H11BrN5O5PS / Number of atoms: 34 / Formula weight: 424.168 / Formal charge: 0
Others

3plq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RP2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PLQ
History
Create componentNov 21, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 12.01Brc2nc1c(ncnc1n2C4OC3COP(=S)(OC3C4O)O)N
CACTVS 3.370Nc1ncnc2n([CH]3O[CH]4CO[P](O)(=S)O[CH]4[CH]3O)c(Br)nc12
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(c(n2)Br)C3C(C4C(O3)COP(=S)(O4)O)O)N

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2n([C@@H]3O[C@@H]4CO[P@@](O)(=S)O[C@H]4[C@H]3O)c(Br)nc12
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=S)(O4)O)O)N

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InChI

InChI 1.03InChI=1S/C10H11BrN5O5PS/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,17H,1H2,(H,18,23)(H2,12,13,14)/t3-,5-,6-,9-,22-/m1/s1

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InChIKey

InChI 1.03RBORURQQJIQWBS-KVBUDSETSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,4aR,6R,7R,7aS)-6-(6-amino-8-bromo-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-sulfide
OpenEye OEToolkits 1.7.0(1S,3R,6R,8R,9R)-8-(6-azanyl-8-bromo-purin-9-yl)-3-hydroxy-3-sulfanylidene-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-ol

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PDB entries

Showing all 1 items

PDB-3plq:
Crystal structure of PKA type I regulatory subunit bound with Rp-8-Br-cAMPS

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