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- ChemComp-W7Z: (8S)-5-[(3-chloro-2-methylphenoxy)methyl]-2-phenyl[1,2,4]triazolo... -

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Basic information

EntryDatabase: PDB chemical components / ID: W7Z
NameName: (8S)-5-[(3-chloro-2-methylphenoxy)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

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Chemical information

Composition
Formula: C19H15ClN4O2 / Number of atoms: 41 / Formula weight: 366.801 / Formal charge: 0
Others

7fyj

Type: non-polymer / PDB classification: HETAIN / Three letter code: W7Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FYJ
History
Create componentMay 9, 2023
Initial releaseJun 14, 2023
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 12.01Clc1cccc(OCC2=CC(=O)n3nc(nc3N2)c2ccccc2)c1C
CACTVS 3.385Cc1c(Cl)cccc1OCC2=CC(=O)n3nc(nc3N2)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c(cccc1Cl)OCC2=CC(=O)n3c(nc(n3)c4ccccc4)N2

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SMILES CANONICAL

CACTVS 3.385Cc1c(Cl)cccc1OCC2=CC(=O)n3nc(nc3N2)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c(cccc1Cl)OCC2=CC(=O)n3c(nc(n3)c4ccccc4)N2

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InChI

InChI 1.06InChI=1S/C19H15ClN4O2/c1-12-15(20)8-5-9-16(12)26-11-14-10-17(25)24-19(21-14)22-18(23-24)13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,21,22,23)

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InChIKey

InChI 1.06DHVPJCVPOZYDTH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8S)-5-[(3-chloro-2-methylphenoxy)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
OpenEye OEToolkits 2.0.75-[(3-chloranyl-2-methyl-phenoxy)methyl]-2-phenyl-4~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

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PDB entries

Showing all 2 items

PDB-7fyj:
Crystal Structure of human FABP4 in complex with 5-[(3-chloro-2-methylphenoxy)methyl]-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one, i.e. SMILES c1(cccc(c1C)Cl)OCC1=CC(=O)N2N=C(c3ccccc3)N=C2N1 with IC50=0.061 microM

PDB-7fyt:
Crystal Structure of human FABP4 in complex with 5-[(3-chloro-2-methylphenoxy)methyl]-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one, i.e. SMILES c1(cccc(c1C)Cl)OCC1=CC(=O)N2N=C(c3ccccc3)N=C2N1 with IC50=0.061 microM

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