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- ChemComp-6QD: 5-(6-oxidanylidene-3~{H}-purin-9-yl)pentylphosphonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 6QD
NameName: 5-(6-oxidanylidene-3~{H}-purin-9-yl)pentylphosphonic acid
Synonyms: 9-[5-(phosphonoheptyl]hypoxanthine

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Chemical information

Composition
Formula: C10H15N4O4P / Number of atoms: 34 / Formula weight: 286.224 / Formal charge: 0
Others

5k51

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6QD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K51
History
Create componentMay 23, 2016
Other modificationJun 2, 2016
Initial releaseNov 9, 2016
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / PubChem / 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 3.385O[P](O)(=O)CCCCCn1cnc2C(=O)N=CNc12
OpenEye OEToolkits 2.0.5c1nc2c(n1CCCCCP(=O)(O)O)NC=NC2=O

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)CCCCCn1cnc2C(=O)N=CNc12
OpenEye OEToolkits 2.0.5c1nc2c(n1CCCCCP(=O)(O)O)NC=NC2=O

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InChI

InChI 1.03InChI=1S/C10H15N4O4P/c15-10-8-9(11-6-12-10)14(7-13-8)4-2-1-3-5-19(16,17)18/h6-7H,1-5H2,(H,11,12,15)(H2,16,17,18)

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InChIKey

InChI 1.03HKVZDTLGAPBOBY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5k51:
Trypanosome brucei Hypoxanthine-guanine phosphoribosyltranferase in complex with a 9-[5-(phosphonoheptyl]hypoxanthine

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