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- ChemComp-YQ7: (4R,10aP)-8-chloro-2-methyl-9-(3-methylpyridin-4-yl)[1,2,4]triazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: YQ7
NameName: (4R,10aP)-8-chloro-2-methyl-9-(3-methylpyridin-4-yl)[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one

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Chemical information

Composition
Formula: C16H12ClN5O / Number of atoms: 35 / Formula weight: 325.752 / Formal charge: 0
Others

7m3y

Type: non-polymer / PDB classification: HETAIN / Three letter code: YQ7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7M3Y
History
Create componentMar 22, 2021
Initial releaseOct 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Cc1cnccc1c1cc2c(NC(=O)n3nc(C)nc23)cc1Cl
CACTVS 3.385Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccncc4C
OpenEye OEToolkits 2.0.7Cc1cnccc1c2cc-3c(cc2Cl)NC(=O)n4c3nc(n4)C

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SMILES CANONICAL

CACTVS 3.385Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccncc4C
OpenEye OEToolkits 2.0.7Cc1cnccc1c2cc-3c(cc2Cl)NC(=O)n4c3nc(n4)C

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InChI

InChI 1.03InChI=1S/C16H12ClN5O/c1-8-7-18-4-3-10(8)11-5-12-14(6-13(11)17)20-16(23)22-15(12)19-9(2)21-22/h3-7H,1-2H3,(H,20,23)

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InChIKey

InChI 1.03FVTXWRGKBOWNPA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R,10aP)-8-chloro-2-methyl-9-(3-methylpyridin-4-yl)[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one
OpenEye OEToolkits 2.0.78-chloranyl-2-methyl-9-(3-methylpyridin-4-yl)-6~{H}-[1,2,4]triazolo[1,5-c]quinazolin-5-one

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PDB entries

Showing all 1 items

PDB-7m3y:
Structure of TIM-3 in complex with 8-chloro-2-methyl-9-(3-mehtylpyridin-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one (compound 22)

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