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- ChemComp-LE5: (8S)-5-[(4-chloroanilino)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]py... -

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Basic information

EntryDatabase: PDB chemical components / ID: LE5
NameName: (8S)-5-[(4-chloroanilino)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

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Chemical information

Composition
Formula: C18H14ClN5O / Number of atoms: 39 / Formula weight: 351.79 / Formal charge: 0
Others

7fwa

Type: non-polymer / PDB classification: HETAIN / Three letter code: LE5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FWA
History
Create componentMay 5, 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 12.01Clc1ccc(cc1)NCC1=CC(=O)n2nc(nc2N1)c1ccccc1
CACTVS 3.385Clc1ccc(NCC2=CC(=O)n3nc(nc3N2)c4ccccc4)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc3n(n2)C(=O)C=C(N3)CNc4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(NCC2=CC(=O)n3nc(nc3N2)c4ccccc4)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc3n(n2)C(=O)C=C(N3)CNc4ccc(cc4)Cl

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InChI

InChI 1.06InChI=1S/C18H14ClN5O/c19-13-6-8-14(9-7-13)20-11-15-10-16(25)24-18(21-15)22-17(23-24)12-4-2-1-3-5-12/h1-10,20H,11H2,(H,21,22,23)

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InChIKey

InChI 1.06WFVVVUVTAKJMMN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8S)-5-[(4-chloroanilino)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
OpenEye OEToolkits 2.0.75-[[(4-chlorophenyl)amino]methyl]-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-7fwa:
Crystal Structure of human FABP4 in complex with 5-[(4-chloroanilino)methyl]-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one, i.e. SMILES N12C(=NC(=N1)c1ccccc1)NC(=CC2=O)CNc1ccc(Cl)cc1 with IC50=0.683 microM

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