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- ChemComp-QQX: [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-oxidanyl-2-sulfanylidene... -

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Basic information

EntryDatabase: PDB chemical components / ID: QQX
NameName: [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-oxidanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
Synonyms: ADENOSINE-2',3'-CYCLOPHOSPHOROTHIOATE

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Chemical information

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

2ypc

Type: non-polymer / Three letter code: QQX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YPC
History
Create componentOct 30, 2012
Initial releaseJul 10, 2013
Modify descriptorSep 5, 2014
Modify synonymsMar 13, 2021
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 12.01S=P1(OC2C(OC(C2O1)CO)n3c4ncnc(N)c4nc3)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH]4O[P](O)(=S)O[CH]34
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)C3C4C(C(O3)CO)OP(=S)(O4)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H]4O[P@](O)(=S)O[C@@H]34
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)O[P@](=S)(O4)O)N

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InChI

InChI 1.03InChI=1S/C10H12N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)18-10)19-21(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 1.03OMSUUENXGWGOLC-LHKKBNDGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3aR,4R,6R,6aR)-4-(6-amino-9H-purin-9-yl)-6-(hydroxymethyl)tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-2-ol 2-sulfide
OpenEye OEToolkits 1.9.2[(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-oxidanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol

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PDB entries

Showing all 1 items

PDB-2ypc:
Catalytic domain of mouse 2',3'-cyclic nucleotide 3'- phosphodiesterase, with mutation H309S, crystallized with 2',3-(SP)-Cyclic-AMPS

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