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- ChemComp-WJ8: (8S)-5-(chloromethyl)-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4... -

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Basic information

EntryDatabase: PDB chemical components / ID: WJ8
NameName: (8S)-5-(chloromethyl)-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

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Chemical information

Composition
Formula: C12H9ClN4O / Number of atoms: 27 / Formula weight: 260.679 / Formal charge: 0
Others

7g06

Type: non-polymer / PDB classification: HETAIN / Three letter code: WJ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G06
History
Create componentMay 15, 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 12.01O=C1C=C(Nc2nc(nn12)c1ccccc1)CCl
CACTVS 3.385ClCC1=CC(=O)n2nc(nc2N1)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc3n(n2)C(=O)C=C(N3)CCl

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SMILES CANONICAL

CACTVS 3.385ClCC1=CC(=O)n2nc(nc2N1)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc3n(n2)C(=O)C=C(N3)CCl

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InChI

InChI 1.06InChI=1S/C12H9ClN4O/c13-7-9-6-10(18)17-12(14-9)15-11(16-17)8-4-2-1-3-5-8/h1-6H,7H2,(H,14,15,16)

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InChIKey

InChI 1.06WZIPDUUXDBOGQV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8S)-5-(chloromethyl)-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
OpenEye OEToolkits 2.0.75-(chloromethyl)-2-phenyl-4~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

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PDB entries

Showing all 1 items

PDB-7g06:
Crystal Structure of human FABP4 in complex with 5-(chloromethyl)-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one, i.e. SMILES c1cccc(c1)C1=NN2C(=N1)NC(=CC2=O)CCl with IC50=28 microM

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