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- ChemComp-JT9: 3-{2-[(4S)-6,8-dichloro-5-methyl[1,2,4]triazolo[1,5-a]pyridin-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: JT9
NameName: 3-{2-[(4S)-6,8-dichloro-5-methyl[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl}quinoxalin-2(1H)-one

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Chemical information

Composition
Formula: C17H13Cl2N5O / Number of atoms: 38 / Formula weight: 374.224 / Formal charge: 0
Others

5siu

Type: non-polymer / PDB classification: HETAIN / Three letter code: JT9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SIU
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C1Nc2ccccc2N=C1CCc1nc2c(Cl)cc(Cl)c(C)n2n1
CACTVS 3.385Cc1n2nc(CCC3=Nc4ccccc4NC3=O)nc2c(Cl)cc1Cl
OpenEye OEToolkits 2.0.7Cc1c(cc(c2n1nc(n2)CCC3=Nc4ccccc4NC3=O)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1n2nc(CCC3=Nc4ccccc4NC3=O)nc2c(Cl)cc1Cl
OpenEye OEToolkits 2.0.7Cc1c(cc(c2n1nc(n2)CCC3=Nc4ccccc4NC3=O)Cl)Cl

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InChI

InChI 1.03InChI=1S/C17H13Cl2N5O/c1-9-10(18)8-11(19)16-22-15(23-24(9)16)7-6-14-17(25)21-13-5-3-2-4-12(13)20-14/h2-5,8H,6-7H2,1H3,(H,21,25)

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InChIKey

InChI 1.03BHMHFOGVMVOAOR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{2-[(4S)-6,8-dichloro-5-methyl[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl}quinoxalin-2(1H)-one
OpenEye OEToolkits 2.0.73-[2-[6,8-bis(chloranyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-1~{H}-quinoxalin-2-one

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PDB entries

Showing all 1 items

PDB-5siu:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2c(Cl)c1nc(nn1c(c2Cl)C)CCC3=Nc4c(NC3=O)cccc4, micromolar IC50=0.007718

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