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- ChemComp-JD6: 2,3-dimethylquinoxalin-6-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: JD6
NameName: 2,3-dimethylquinoxalin-6-amine

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Chemical information

Composition
Formula: C10H11N3 / Number of atoms: 24 / Formula weight: 173.214 / Formal charge: 0
Others

5she

Type: non-polymer / PDB classification: HETAIN / Three letter code: JD6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SHE
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
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 12.01Nc1cc2nc(C)c(C)nc2cc1
CACTVS 3.385Cc1nc2ccc(N)cc2nc1C
OpenEye OEToolkits 2.0.7Cc1c(nc2cc(ccc2n1)N)C

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SMILES CANONICAL

CACTVS 3.385Cc1nc2ccc(N)cc2nc1C
OpenEye OEToolkits 2.0.7Cc1c(nc2cc(ccc2n1)N)C

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InChI

InChI 1.03InChI=1S/C10H11N3/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,11H2,1-2H3

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InChIKey

InChI 1.03QBZGAULXCVZXFL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,3-dimethylquinoxalin-6-amine
OpenEye OEToolkits 2.0.72,3-dimethylquinoxalin-6-amine

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PDB entries

Showing all 1 items

PDB-5she:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1c(c(nc2c1cc(cc2)N)C)C, micromolar IC50=15.581033

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