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- ChemComp-U8H: 6-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5(2H,4H)-dithione -

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Basic information

EntryDatabase: PDB chemical components / ID: U8H
NameName: 6-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5(2H,4H)-dithione

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Chemical information

Composition
Formula: C11H11N3OS2 / Number of atoms: 28 / Formula weight: 265.355 / Formal charge: 0
Others

7fxv

Type: non-polymer / PDB classification: HETAIN / Three letter code: U8H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FXV
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 12.01COc1ccc(cc1)CC1=NNC(=S)NC1=S
CACTVS 3.385COc1ccc(CC2=NNC(=S)NC2=S)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CC2=NNC(=S)NC2=S

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CC2=NNC(=S)NC2=S)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CC2=NNC(=S)NC2=S

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InChI

InChI 1.06InChI=1S/C11H11N3OS2/c1-15-8-4-2-7(3-5-8)6-9-10(16)12-11(17)14-13-9/h2-5H,6H2,1H3,(H2,12,14,16,17)

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InChIKey

InChI 1.06DLNZPTRAPJQNLR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5(2H,4H)-dithione
OpenEye OEToolkits 2.0.76-[(4-methoxyphenyl)methyl]-2~{H}-1,2,4-triazine-3,5-dithione

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PDB entries

Showing all 1 items

PDB-7fxv:
Crystal Structure of human FABP4 in complex with 6-[(4-methoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dithione

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