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- ChemComp-75G: (2S,4aR,6R,7R,7aS)-6-(6-amino-2-chloro-9H-purin-9-yl)-7-hydroxy-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 75G
NameName: (2S,4aR,6R,7R,7aS)-6-(6-amino-2-chloro-9H-purin-9-yl)-7-hydroxy-2-sulfanyltetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-2-one
Synonyms: Sp-2-Cl-cAMPS; 2-Chloroadenosine-3', 5'-cyclic monophosphorothioate, Sp-isomer

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Chemical information

Composition
Formula: C10H11ClN5O5PS / Number of atoms: 34 / Formula weight: 379.717 / Formal charge: 0
Others

5t3n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 75G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T3N
History
Create componentAug 29, 2016
Other modificationAug 29, 2016
Initial releaseOct 12, 2016
Modify synonymsFeb 12, 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 12.01c4(nc3n(C2OC1COP(S)(=O)OC1C2O)cnc3c(N)n4)Cl
CACTVS 3.385Nc1nc(Cl)nc2n(cnc12)[CH]3O[CH]4CO[P](S)(=O)O[CH]4[CH]3O
OpenEye OEToolkits 2.0.5c1nc2c(nc(nc2n1C3C(C4C(O3)COP(=O)(O4)S)O)Cl)N

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SMILES CANONICAL

CACTVS 3.385Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]4[C@H]3O
OpenEye OEToolkits 2.0.5c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O4)S)O)Cl)N

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InChI

InChI 1.03InChI=1S/C10H11ClN5O5PS/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-5(17)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,17H,1H2,(H,18,23)(H2,12,14,15)/t3-,5-,6-,9-,22+/m1/s1

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InChIKey

InChI 1.03PMTFGHJSNPKVBG-FHIGPPGSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,4aR,6R,7R,7aS)-6-(6-amino-2-chloro-9H-purin-9-yl)-7-hydroxy-2-sulfanyltetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-2-one
OpenEye OEToolkits 2.0.5(2~{S},4~{a}~{R},6~{R},7~{R},7~{a}~{S})-6-(6-azanyl-2-chloranyl-purin-9-yl)-2-oxidanylidene-2-sulfanyl-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

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PDB entries

Showing all 1 items

PDB-5t3n:
Sp-2Cl-cAMPS bound to PKAR CBD2

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