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- ChemComp-H33: 8-CHLORO-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE -

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Basic information

EntryDatabase: PDB chemical components / ID: H33
NameName: 8-chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

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Chemical information

Composition
Formula: C7H7ClN4O2 / Number of atoms: 21 / Formula weight: 214.609 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: H33 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentApr 2, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / 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(c1nc(Cl)nc1C(=O)N2C)C
CACTVS 3.341CN1C(=O)N(C)c2nc(Cl)[nH]c2C1=O
OpenEye OEToolkits 1.5.0CN1c2c([nH]c(n2)Cl)C(=O)N(C1=O)C

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SMILES CANONICAL

CACTVS 3.341CN1C(=O)N(C)c2nc(Cl)[nH]c2C1=O
OpenEye OEToolkits 1.5.0CN1c2c([nH]c(n2)Cl)C(=O)N(C1=O)C

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InChI

InChI 1.03InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)

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InChIKey

InChI 1.03RYIGNEOBDRVTHA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.048-chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
OpenEye OEToolkits 1.5.08-chloro-1,3-dimethyl-7H-purine-2,6-dione

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PDB entries

Showing all 1 items

PDB-2uy3:
ScCTS1_8-chlorotheophylline crystal structure

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