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- ChemComp-QGN: 4,5-dimethyl-1~{H}-pyrazolo[3,4-c]pyridazin-3-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: QGN
NameName: 4,5-dimethyl-1~{H}-pyrazolo[3,4-c]pyridazin-3-amine

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Chemical information

Composition
Formula: C7H9N5 / Number of atoms: 21 / Formula weight: 163.18 / Formal charge: 0
Others

6zed

Type: non-polymer / PDB classification: HETAIN / Three letter code: QGN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZED
History
Create componentJun 16, 2020
Initial releaseJul 29, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385Cc1nnc2[nH]nc(N)c2c1C
OpenEye OEToolkits 2.0.7Cc1c(nnc2c1c(n[nH]2)N)C

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SMILES CANONICAL

CACTVS 3.385Cc1nnc2[nH]nc(N)c2c1C
OpenEye OEToolkits 2.0.7Cc1c(nnc2c1c(n[nH]2)N)C

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InChI

InChI 1.03InChI=1S/C7H9N5/c1-3-4(2)9-11-7-5(3)6(8)10-12-7/h1-2H3,(H3,8,10,11,12)

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InChIKey

InChI 1.03RVIXOTSPJLNAEI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6zed:
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX with compound F1

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