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- ChemComp-KD4: 2-chloro-5-methoxy-3-methylquinoxaline -

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Basic information

EntryDatabase: PDB chemical components / ID: KD4
NameName: 2-chloro-5-methoxy-3-methylquinoxaline

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Chemical information

Composition
Formula: C10H9ClN2O / Number of atoms: 23 / Formula weight: 208.644 / Formal charge: 0
Others

5sk9

Type: non-polymer / PDB classification: HETAIN / Three letter code: KD4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SK9
History
Create componentFeb 3, 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 12.01COc1cccc2nc(Cl)c(C)nc12
CACTVS 3.385COc1cccc2nc(Cl)c(C)nc12
OpenEye OEToolkits 2.0.7Cc1c(nc2cccc(c2n1)OC)Cl

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SMILES CANONICAL

CACTVS 3.385COc1cccc2nc(Cl)c(C)nc12
OpenEye OEToolkits 2.0.7Cc1c(nc2cccc(c2n1)OC)Cl

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InChI

InChI 1.03InChI=1S/C10H9ClN2O/c1-6-10(11)13-7-4-3-5-8(14-2)9(7)12-6/h3-5H,1-2H3

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InChIKey

InChI 1.03ZBKVHXYHLSSFDG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-5-methoxy-3-methylquinoxaline
OpenEye OEToolkits 2.0.72-chloranyl-5-methoxy-3-methyl-quinoxaline

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PDB entries

Showing all 1 items

PDB-5sk9:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH COc1cccc2nc(Cl)c(C)nc12, micromolar IC50=7.99191

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