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- ChemComp-P6X: 3-{[(3,4-dichlorophenyl)methyl]sulfanyl}-1,2,4-triazin-5-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: P6X
NameName: 3-{[(3,4-dichlorophenyl)methyl]sulfanyl}-1,2,4-triazin-5-ol

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Chemical information

Composition
Formula: C10H7Cl2N3OS / Number of atoms: 24 / Formula weight: 288.153 / Formal charge: 0
Others

7fwr

Type: non-polymer / PDB classification: HETAIN / Three letter code: P6X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FWR
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 12.01Oc1nc(SCc2ccc(Cl)c(Cl)c2)nnc1
CACTVS 3.385Oc1cnnc(SCc2ccc(Cl)c(Cl)c2)n1
OpenEye OEToolkits 2.0.7c1cc(c(cc1CSc2nc(cnn2)O)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Oc1cnnc(SCc2ccc(Cl)c(Cl)c2)n1
OpenEye OEToolkits 2.0.7c1cc(c(cc1CSc2nc(cnn2)O)Cl)Cl

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InChI

InChI 1.06InChI=1S/C10H7Cl2N3OS/c11-7-2-1-6(3-8(7)12)5-17-10-14-9(16)4-13-15-10/h1-4H,5H2,(H,14,15,16)

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InChIKey

InChI 1.06CFRWHJMZZQCDAT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[(3,4-dichlorophenyl)methyl]sulfanyl}-1,2,4-triazin-5-ol
OpenEye OEToolkits 2.0.73-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazin-5-ol

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PDB entries

Showing all 1 items

PDB-7fwr:
Crystal Structure of human FABP4 in complex with 3-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazin-5-ol, i.e. SMILES c1(CSc2nc(cnn2)O)cc(c(cc1)Cl)Cl with IC50=0.290 microM

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