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- ChemComp-YQG: N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: YQG
NameName: N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}-1H-imidazole-2-sulfonamide

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Chemical information

Composition
Formula: C20H16ClN7O3S / Number of atoms: 48 / Formula weight: 469.904 / Formal charge: 0
Others

7m41

Type: non-polymer / PDB classification: HETAIN / Three letter code: YQG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7M41
History
Create componentMar 22, 2021
Initial releaseOct 13, 2021
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 12.01O=S(=O)(Nc1ccc(c(C)c1)c1cc2c(NC(=O)n3nc(C)nc23)cc1Cl)c1ncc[NH]1
CACTVS 3.385Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccc(N[S](=O)(=O)c5[nH]ccn5)cc4C
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2cc-3c(cc2Cl)NC(=O)n4c3nc(n4)C)NS(=O)(=O)c5[nH]ccn5

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SMILES CANONICAL

CACTVS 3.385Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccc(N[S](=O)(=O)c5[nH]ccn5)cc4C
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2cc-3c(cc2Cl)NC(=O)n4c3nc(n4)C)NS(=O)(=O)c5[nH]ccn5

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InChI

InChI 1.03InChI=1S/C20H16ClN7O3S/c1-10-7-12(27-32(30,31)19-22-5-6-23-19)3-4-13(10)14-8-15-17(9-16(14)21)25-20(29)28-18(15)24-11(2)26-28/h3-9,27H,1-2H3,(H,22,23)(H,25,29)

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InChIKey

InChI 1.03MJDFVGVHKKUOFT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}-1H-imidazole-2-sulfonamide
OpenEye OEToolkits 2.0.7~{N}-[4-(8-chloranyl-2-methyl-5-oxidanylidene-6~{H}-[1,2,4]triazolo[1,5-c]quinazolin-9-yl)-3-methyl-phenyl]-1~{H}-imidazole-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-7m41:
Structure of TIM-3 in complex with N-(4-(8-chloro-2-methyl-5-oxo-5,6-dihydro-[1,2,4]traizolo[1,5-c]quinazolin-9-yl)-3-methylphenyl)-1H-imidazole-2-sulfonamide (compound 38)

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