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- ChemComp-24H: {[(1S)-2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1-(hydroxymeth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 24H
NameName: {[(1S)-2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1-(hydroxymethyl)ethoxy]methyl}phosphonic acid

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Chemical information

Composition
Formula: C9H14N5O6P / Number of atoms: 35 / Formula weight: 319.211 / Formal charge: 0
Others

3gep

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 24H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GEP
History
Create componentApr 15, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / PubChem_TPharma / 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 10.04O=P(O)(O)COC(CO)Cn1c2N=C(NC(=O)c2nc1)N
CACTVS 3.341NC1=Nc2n(C[CH](CO)OC[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 1.5.0c1nc2c(n1CC(CO)OCP(=O)(O)O)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.341NC1=Nc2n(C[C@@H](CO)OC[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 1.5.0c1nc2c(n1C[C@@H](CO)OCP(=O)(O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C9H14N5O6P/c10-9-12-7-6(8(16)13-9)11-3-14(7)1-5(2-15)20-4-21(17,18)19/h3,5,15H,1-2,4H2,(H2,17,18,19)(H3,10,12,13,16)/t5-/m0/s1

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InChIKey

InChI 1.03VXDNQJCXIVLMQW-YFKPBYRVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{[(1S)-2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1-(hydroxymethyl)ethoxy]methyl}phosphonic acid
OpenEye OEToolkits 1.5.0[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-propan-2-yl]oxymethylphosphonic acid

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PDB entries

Showing all 1 items

PDB-3gep:
Human hypoxanthine guanine phosphoribosyltranserfase in complex with (S)-9-(3-hydroxy-2-phosphonylmethoxypropyl)guanine

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