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- ChemComp-9D9: [5-(2-amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9D9
NameName: [5-(2-amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid
Synonyms: DFPP-DG

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Chemical information

Composition
Formula: C11H15F2N4O4P / Number of atoms: 37 / Formula weight: 336.232 / Formal charge: 0
Others

3fuc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9D9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FUC
History
Create componentFeb 9, 2009
Modify descriptorJun 4, 2011
Modify nameJun 21, 2016
Modify formulaJun 21, 2016
Modify synonymsJun 21, 2016
Modify atom idJun 21, 2016
Modify synonymsMar 1, 2021
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 12.01OP(O)(=O)C(CCCCc1c2c(nc1)C(NC(=N2)N)=O)(F)F
CACTVS 3.385NC1=Nc2c(CCCCC(F)(F)[P](O)(O)=O)c[nH]c2C(=O)N1
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)C(=O)NC(=N2)N)CCCCC(F)(F)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2c(CCCCC(F)(F)[P](O)(O)=O)c[nH]c2C(=O)N1
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)C(=O)NC(=N2)N)CCCCC(F)(F)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C11H15F2N4O4P/c12-11(13,22(19,20)21)4-2-1-3-6-5-15-8-7(6)16-10(14)17-9(8)18/h5,15H,1-4H2,(H2,19,20,21)(H3,14,16,17,18)

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InChIKey

InChI 1.03OISKFAFOKMNXNK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[5-(2-amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid
OpenEye OEToolkits 1.7.6[5-(2-azanyl-4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-1,1-bis(fluoranyl)pentyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-3fuc:
Recombinant calf purine nucleoside phosphorylase in a binary complex with multisubstrate analogue inhibitor 9-(5',5'-difluoro-5'-phosphonopentyl)-9-deazaguanine structure in a new space group with one full trimer in the asymmetric unit

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