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- ChemComp-W9F: 5-(3,4-dichlorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinane-4,6... -

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Basic information

EntryDatabase: PDB chemical components / ID: W9F
NameName: 5-(3,4-dichlorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

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Chemical information

Composition
Formula: C11H8Cl2N2O2S / Number of atoms: 26 / Formula weight: 303.164 / Formal charge: 0
Others

7fyr

Type: non-polymer / PDB classification: HETAIN / Three letter code: W9F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FYR
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 12.01CC1(C(=O)NC(=S)NC1=O)c1ccc(Cl)c(Cl)c1
CACTVS 3.385CC1(C(=O)NC(=S)NC1=O)c2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 2.0.7CC1(C(=O)NC(=S)NC1=O)c2ccc(c(c2)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CC1(C(=O)NC(=S)NC1=O)c2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 2.0.7CC1(C(=O)NC(=S)NC1=O)c2ccc(c(c2)Cl)Cl

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InChI

InChI 1.06InChI=1S/C11H8Cl2N2O2S/c1-11(5-2-3-6(12)7(13)4-5)8(16)14-10(18)15-9(11)17/h2-4H,1H3,(H2,14,15,16,17,18)

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InChIKey

InChI 1.06VFBNGIYTHHJIJA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(3,4-dichlorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
OpenEye OEToolkits 2.0.75-(3,4-dichlorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

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PDB entries

Showing all 1 items

PDB-7fyr:
Crystal Structure of human FABP4 in complex with 5-(3,4-dichlorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione, i.e. SMILES C1(c2cc(c(cc2)Cl)Cl)(C(=O)NC(=S)NC1=O)C with IC50=3.3 microM

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