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- ChemComp-PNX: 3,7-DIMETHYL-1-(5-OXOHEXYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE -

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Basic information

EntryDatabase: PDB chemical components / ID: PNX
NameName: 3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione
Synonyms: PENTOXIFYLLINE

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Chemical information

Composition
Formula: C13H18N4O3 / Number of atoms: 38 / Formula weight: 278.307 / Formal charge: 0
Others

2a3c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PNX / Model coordinates PDB-ID: 2A3C
History
Create componentJun 28, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C2N(c1ncn(c1C(=O)N2CCCCC(=O)C)C)C
CACTVS 3.341Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12
OpenEye OEToolkits 1.5.0CC(=O)CCCCN1C(=O)c2c(ncn2C)N(C1=O)C

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SMILES CANONICAL

CACTVS 3.341Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12
OpenEye OEToolkits 1.5.0CC(=O)CCCCN1C(=O)c2c(ncn2C)N(C1=O)C

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InChI

InChI 1.03InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3

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InChIKey

InChI 1.03BYPFEZZEUUWMEJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043,7-dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione
OpenEye OEToolkits 1.5.03,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione

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PDB entries

Showing all 6 items

PDB-2a3c:
Crystal structure of Aspergillus fumigatus chitinase B1 in complex with pentoxifylline

PDB-3arr:
Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - complex structure with PENTOXIFYLLINE

PDB-3aru:
Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - W275G mutant complex structure with PENTOXIFYLLINE

PDB-3tvx:
The structure of PDE4A with pentoxifylline at 2.84A resolution

PDB-9e18:
Structure of RyR1 in the primed state in the presence of pentoxifylline

PDB-9e19:
Structure of RyR1 in the open state in the presence of pentoxifylline

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