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- ChemComp-RP1: 6-(6-AMINO-PURIN-9-YL)-2-THIOXO-TETRAHYDRO-2-FURO[3,2-D][1,3,2]DI... -

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Basic information

EntryDatabase: PDB chemical components / ID: RP1
NameName: 6-(6-amino-purin-9-yl)-2-thioxo-tetrahydro-2-furo[3,2-D][1,3,2]dioxaphosphinine-2,7-diol
Synonyms: RP-ADENOSINE-3',5'-CYCLIC-MONOPHOSPHOROTHIOATE

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Chemical information

Composition
Formula: C10H12N5O5PS / Number of atoms: 34 / Formula weight: 345.272 / Formal charge: 0
Others

1ne4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RP1 / Model coordinates PDB-ID: 1NE4
History
Create componentDec 13, 2002
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 10.04S=P3(OCC4OC(n1c2ncnc(N)c2nc1)C(O)C4O3)O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=S)O[CH]4[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=S)(O4)O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@@](O)(=S)O[C@H]4[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[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/C10H12N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(19-10)1-18-21(17,22)20-7/h2-4,6-7,10,16H,1H2,(H,17,22)(H2,11,12,13)/t4-,6-,7-,10-,21-/m1/s1

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InChIKey

InChI 1.03SMPNJFHAPJOHPP-PUHOFUEYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-sulfide
OpenEye OEToolkits 1.5.0(1R,4R,6S,7R,8R)-8-(6-aminopurin-9-yl)-4-hydroxy-4-sulfanylidene-3,5,9-trioxa-4$l^{5}-phosphabicyclo[4.3.0]nonan-7-ol

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PDB entries

Showing all 1 items

PDB-1ne4:
Crystal Structure of Rp-cAMP Binding R1a Subunit of cAMP-dependent Protein Kinase

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