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- ChemComp-JQ9: 8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-pu... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: JQ9
NameName: 8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione
Synonyms: istradefylline

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Chemical information

Composition
Formula: C20H24N4O4 / Number of atoms: 52 / Formula weight: 384.429 / Formal charge: 0
Others

8gng

Type: non-polymer / PDB classification: HETAIN / Three letter code: JQ9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GNG
History
Create componentAug 25, 2022
Initial releaseMar 22, 2023
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / 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

CACTVS 3.385CCN1C(=O)N(CC)c2nc(C=Cc3ccc(OC)c(OC)c3)n(C)c2C1=O
OpenEye OEToolkits 2.0.7CCN1c2c(n(c(n2)C=Cc3ccc(c(c3)OC)OC)C)C(=O)N(C1=O)CC

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SMILES CANONICAL

CACTVS 3.385CCN1C(=O)N(CC)c2nc(/C=C/c3ccc(OC)c(OC)c3)n(C)c2C1=O
OpenEye OEToolkits 2.0.7CCN1c2c(n(c(n2)/C=C/c3ccc(c(c3)OC)OC)C)C(=O)N(C1=O)CC

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InChI

InChI 1.06InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+

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InChIKey

InChI 1.06IQVRBWUUXZMOPW-PKNBQFBNSA-N

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PDB entries

Showing all 3 items

PDB-8gng:
Crystal structure of human adenosine A2A receptor in complex with istradefylline.

PDB-8rw0:
Crystal structure of the adenosine A2A receptor in complex with Istradefylline

PDB-9fup:
Serial microseconds crystallography at ID29 using fixed-target (small foils): A2a adenosine receptor co-crystallised with Istradefylline

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