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- ChemComp-WON: 6-[(2H-1,3-benzodioxol-5-yl)methyl]-3-sulfanyl-1,2,4-triazin-5-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: WON
NameName: 6-[(2H-1,3-benzodioxol-5-yl)methyl]-3-sulfanyl-1,2,4-triazin-5-ol

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Chemical information

Composition
Formula: C11H9N3O3S / Number of atoms: 27 / Formula weight: 263.272 / Formal charge: 0
Others

7g1l

Type: non-polymer / PDB classification: HETAIN / Three letter code: WON / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G1L
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 12.01Oc1nc(S)nnc1Cc1ccc2OCOc2c1
CACTVS 3.385Oc1nc(S)nnc1Cc2ccc3OCOc3c2
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cc3c(nc(nn3)S)O)OCO2

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SMILES CANONICAL

CACTVS 3.385Oc1nc(S)nnc1Cc2ccc3OCOc3c2
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cc3c(nc(nn3)S)O)OCO2

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InChI

InChI 1.06InChI=1S/C11H9N3O3S/c15-10-7(13-14-11(18)12-10)3-6-1-2-8-9(4-6)17-5-16-8/h1-2,4H,3,5H2,(H2,12,14,15,18)

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InChIKey

InChI 1.06ATKLJSCKYYOCDK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(2H-1,3-benzodioxol-5-yl)methyl]-3-sulfanyl-1,2,4-triazin-5-ol
OpenEye OEToolkits 2.0.76-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-1,2,4-triazin-5-ol

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PDB entries

Showing all 1 items

PDB-7g1l:
Crystal Structure of human FABP4 in complex with 6-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-1,2,4-triazin-5-ol

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