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- ChemComp-UO3: 4-hexylsulfanyl-1-(pyridin-3-ylmethyl)-6-sulfanyl-1$l^{4},3,5-tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: UO3
NameName: 4-hexylsulfanyl-1-(pyridin-3-ylmethyl)-6-sulfanyl-1$l^{4},3,5-triazacyclohexa-1,3,5-trien-2-ol

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Chemical information

Composition
Formula: C15H21N4OS2 / Number of atoms: 43 / Formula weight: 337.483 / Formal charge: 0
Others

7fxz

Type: non-polymer / PDB classification: HETAIN / Three letter code: UO3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FXZ
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

CACTVS 3.385CCCCCCSc1nc(O)[n](Cc2cccnc2)c(S)n1
OpenEye OEToolkits 2.0.7CCCCCCSC1=NC(=[N](C(=N1)S)Cc2cccnc2)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCSc1nc(O)[n](Cc2cccnc2)c(S)n1
OpenEye OEToolkits 2.0.7CCCCCCSC1=NC(=[N](C(=N1)S)Cc2cccnc2)O

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InChI

InChI 1.06InChI=1S/C15H21N4OS2/c1-2-3-4-5-9-22-13-17-14(20)19(15(21)18-13)11-12-7-6-8-16-10-12/h6-8,10H,2-5,9,11H2,1H3,(H2,17,18,20,21)

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InChIKey

InChI 1.06AAGCVGJIZNRQQT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7fxz:
Crystal Structure of human FABP4 in complex with 4-hexylsulfanyl-1-(3-pyridylmethyl)-6-sulfanyl-1,3,5-triazin-2-one

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