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- ChemComp-6MS: [6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)hexyl]phosphonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 6MS
NameName: [6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)hexyl]phosphonic acid
Synonyms: 9-[7-(phosphonoheptyl]guanine

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Chemical information

Composition
Formula: C11H18N5O4P / Number of atoms: 39 / Formula weight: 315.265 / Formal charge: 0
Others

5jsq

Type: NON-POLYMER / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JSQ
History
Create componentMay 9, 2016
Other modificationMay 11, 2016
Initial releaseNov 9, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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

ACDLabs 12.01C(CCCCCP(O)(=O)O)n2c1N=C(NC(=O)c1nc2)N
CACTVS 3.385NC1=Nc2n(CCCCCC[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 2.0.4c1nc2c(n1CCCCCCP(=O)(O)O)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2n(CCCCCC[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 2.0.4c1nc2c(n1CCCCCCP(=O)(O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C11H18N5O4P/c12-11-14-9-8(10(17)15-11)13-7-16(9)5-3-1-2-4-6-21(18,19)20/h7H,1-6H2,(H2,18,19,20)(H3,12,14,15,17)

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InChIKey

InChI 1.03CULYTKHWSUTBGY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)hexyl]phosphonic acid
OpenEye OEToolkits 2.0.46-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)hexylphosphonic acid

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PDB entries

Showing all 1 items

PDB-5jsq:
Trypanosome brucei Hypoxanthine-guanine phosphoribosyltranferase in complex with a 9-[7-(phosphonoheptyl]guanine

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