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- ChemComp-AVP: ACYCLOVIR TRIPHOSPHATE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: AVP
NameName: acyclovir triphosphate

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Chemical information

Composition
Formula: C8H14N5O12P3 / Number of atoms: 42 / Formula weight: 465.144 / Formal charge: 0
Others

1b1f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AVP / Model coordinates PDB-ID: 1B1F
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 3.341NC1=Nc2n(COCCO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 1.5.0c1nc2c(n1COCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.341NC1=Nc2n(COCCO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 1.5.0c1nc2c(n1COCCO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C8H14N5O12P3/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-22-1-2-23-27(18,19)25-28(20,21)24-26(15,16)17/h3H,1-2,4H2,(H,18,19)(H,20,21)(H2,15,16,17)(H3,9,11,12,14)

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InChIKey

InChI 1.03AYWLSIKEOSXJLA-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.5.02-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-8v1t:
Herpes simplex virus 1 polymerase holoenzyme bound to DNA and acyclovir triphosphate in closed conformation

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