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- ChemComp-O6Q: 5-[(3,4-dichlorophenyl)methyl]-1lambda~6~,2,5-thiadiazolidine-1,1... -

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Basic information

EntryDatabase: PDB chemical components / ID: O6Q
NameName: 5-[(3,4-dichlorophenyl)methyl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione

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Chemical information

Composition
Formula: C9H8Cl2N2O3S / Number of atoms: 25 / Formula weight: 295.142 / Formal charge: 0
Others

7fwl

Type: non-polymer / PDB classification: HETAIN / Three letter code: O6Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FWL
History
Create componentMay 5, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C1CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)N1
CACTVS 3.385Clc1ccc(CN2CC(=O)N[S]2(=O)=O)cc1Cl
OpenEye OEToolkits 2.0.7c1cc(c(cc1CN2CC(=O)NS2(=O)=O)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(CN2CC(=O)N[S]2(=O)=O)cc1Cl
OpenEye OEToolkits 2.0.7c1cc(c(cc1CN2CC(=O)NS2(=O)=O)Cl)Cl

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InChI

InChI 1.06InChI=1S/C9H8Cl2N2O3S/c10-7-2-1-6(3-8(7)11)4-13-5-9(14)12-17(13,15)16/h1-3H,4-5H2,(H,12,14)

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InChIKey

InChI 1.06YGRAWJOPHDOUHR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(3,4-dichlorophenyl)methyl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
OpenEye OEToolkits 2.0.75-[(3,4-dichlorophenyl)methyl]-1,1-bis(oxidanylidene)-1,2,5-thiadiazolidin-3-one

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PDB entries

Showing all 1 items

PDB-7fwl:
Crystal Structure of human FABP4 in complex with 5-[(3,4-dichlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one, i.e. SMILES c1(cc(c(cc1)Cl)Cl)CN1CC(=O)NS1(=O)=O with IC50=0.466 microM

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