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- ChemComp-TG8: [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-2-[[o... -

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Basic information

EntryDatabase: PDB chemical components / ID: TG8
NameName: [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate

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Chemical information

Composition
Formula: C18H22N6O11P2 / Number of atoms: 59 / Formula weight: 560.348 / Formal charge: 0
Others

7bdl

Type: non-polymer / PDB classification: HETAIN / Three letter code: TG8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BDL
History
Create componentDec 22, 2020
Initial releaseJun 9, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / CompTox / Metabolights / Nikkaji / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 2.0.7CNc1ccccc1C(=O)OC2C(OC(C2O)n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 2.0.7CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C18H22N6O11P2/c1-20-10-5-3-2-4-9(10)18(26)34-14-11(6-32-37(30,31)35-36(27,28)29)33-17(13(14)25)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,30,31)(H2,19,21,22)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1

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InChIKey

InChI 1.03ANMCUTJZONROBG-LSCFUAHRSA-N

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PDB entries

Showing all 1 items

PDB-7bdl:
Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and mant-ADP

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