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- ChemComp-TXC: 2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl L-valinate -

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Basic information

EntryDatabase: PDB chemical components / ID: TXC
NameName: 2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl L-valinate
Synonyms: Valacyclovir

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Chemical information

Composition
Formula: C13H20N6O4 / Number of atoms: 43 / Formula weight: 324.336 / Formal charge: 0
Others

4aql

Type: non-polymer / PDB classification: HETAIN / Three letter code: TXC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AQL
History
Create componentApr 18, 2012
Modify descriptorSep 5, 2014
Modify synonymsJun 5, 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 12.01O=C2NC(=Nc1c2ncn1COCCOC(=O)C(N)C(C)C)N
CACTVS 3.385CC(C)[CH](N)C(=O)OCCOCn1cnc2C(=O)NC(=Nc12)N
OpenEye OEToolkits 1.9.2CC(C)C(C(=O)OCCOCn1cnc2c1N=C(NC2=O)N)N

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H](N)C(=O)OCCOCn1cnc2C(=O)NC(=Nc12)N
OpenEye OEToolkits 1.9.2CC(C)[C@@H](C(=O)OCCOCn1cnc2c1N=C(NC2=O)N)N

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InChI

InChI 1.03InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1

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InChIKey

InChI 1.03HDOVUKNUBWVHOX-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl L-valinate
OpenEye OEToolkits 1.9.22-[(2-azanyl-6-oxidanylidene-1H-purin-9-yl)methoxy]ethyl (2S)-2-azanyl-3-methyl-butanoate

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PDB entries

Showing all 2 items

PDB-4aql:
HUMAN GUANINE DEAMINASE IN COMPLEX WITH VALACYCLOVIR

PDB-6gz9:
Crystal structure of a POT family transporter in complex with prodrug valacyclovir

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