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- ChemComp-R80: (5S)-6-[(3,4-dichlorophenyl)methyl]-5-methyl-1lambda~6~,2,6-thiad... -

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Basic information

EntryDatabase: PDB chemical components / ID: R80
NameName: (5S)-6-[(3,4-dichlorophenyl)methyl]-5-methyl-1lambda~6~,2,6-thiadiazinane-1,1,3-trione

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Chemical information

Composition
Formula: C11H12Cl2N2O3S / Number of atoms: 31 / Formula weight: 323.196 / Formal charge: 0
Others

7fxc

Type: non-polymer / PDB classification: HETAIN / Three letter code: R80 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FXC
History
Create componentMay 8, 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 12.01O=C1CC(C)N(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)N1
CACTVS 3.385C[CH]1CC(=O)N[S](=O)(=O)N1Cc2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 2.0.7CC1CC(=O)NS(=O)(=O)N1Cc2ccc(c(c2)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CC(=O)N[S](=O)(=O)N1Cc2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 2.0.7CC1CC(=O)NS(=O)(=O)N1Cc2ccc(c(c2)Cl)Cl

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InChI

InChI 1.06InChI=1S/C11H12Cl2N2O3S/c1-7-4-11(16)14-19(17,18)15(7)6-8-2-3-9(12)10(13)5-8/h2-3,5,7H,4,6H2,1H3,(H,14,16)/t7-/m0/s1

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InChIKey

InChI 1.06YDNHYTFVPIAPCK-ZETCQYMHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5S)-6-[(3,4-dichlorophenyl)methyl]-5-methyl-1lambda~6~,2,6-thiadiazinane-1,1,3-trione
OpenEye OEToolkits 2.0.76-[(3,4-dichlorophenyl)methyl]-5-methyl-1,1-bis(oxidanylidene)-1,2,6-thiadiazinan-3-one

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PDB entries

Showing all 1 items

PDB-7fxc:
Crystal Structure of human FABP4 in complex with 6-[(3,4-dichlorophenyl)methyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazin-3-one, i.e. SMILES N1(Cc2cc(c(cc2)Cl)Cl)S(=O)(=O)NC(=O)C=C1C with IC50=0.945 microM

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