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- ChemComp-AT9: [[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-fluo... -

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Basic information

EntryDatabase: PDB chemical components / ID: AT9
NameName: [[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Synonyms: AT-9010

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Chemical information

Composition
Formula: C11H17FN5O13P3 / Number of atoms: 50 / Formula weight: 539.198 / Formal charge: 0
Others

7ed5

Type: non-polymer / PDB classification: HETAIN / Three letter code: AT9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ED5
History
Create componentMar 16, 2021
Initial releaseFeb 16, 2022
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

CACTVS 3.385C[C]1(F)[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N
OpenEye OEToolkits 2.0.7CC1(C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F

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SMILES CANONICAL

CACTVS 3.385C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N
OpenEye OEToolkits 2.0.7C[C@]1([C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F

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InChI

InChI 1.03InChI=1S/C11H17FN5O13P3/c1-11(12)6(18)4(2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(11)17-3-14-5-7(17)15-10(13)16-8(5)19/h3-4,6,9,18H,2H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t4-,6-,9-,11-/m1/s1

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InChIKey

InChI 1.03GFEXCNGIPRYQFE-GITKWUPZSA-N

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PDB entries

Showing all 4 items

PDB-7ed5:
A dual mechanism of action of AT-527 against SARS-CoV-2 polymerase

PDB-8bcr:
DENV3 Methyltransferase in complexed with AT-9010 and SAH

PDB-8pem:
Zika Methyltransferase in complex with AT-9010 and SAH

PDB-9gjz:
Ntaya methyltransferase (MTase) bound to AT-9010 (2'-methyl-2'-fluoro GTP)

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