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- ChemComp-J97: 3-({4-[(2,6-dichlorophenyl)sulfanyl]-2-oxo-6-(trifluoromethyl)-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: J97
NameName: 3-({4-[(2,6-dichlorophenyl)sulfanyl]-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl}amino)benzoic acid

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Chemical information

Composition
Formula: C20H11Cl2F3N2O4S / Number of atoms: 43 / Formula weight: 503.279 / Formal charge: 0
Others

6m91

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J97 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6M91
History
Create componentAug 23, 2018
Modify value orderAug 27, 2018
Initial releaseApr 3, 2019
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 12.01c3(SC1=C(C(=O)NC(=C1)C(F)(F)F)C(Nc2cccc(c2)C(=O)O)=O)c(Cl)cccc3Cl
CACTVS 3.385OC(=O)c1cccc(NC(=O)C2=C(Sc3c(Cl)cccc3Cl)C=C(NC2=O)C(F)(F)F)c1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)NC(=O)C2=C(C=C(NC2=O)C(F)(F)F)Sc3c(cccc3Cl)Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cccc(NC(=O)C2=C(Sc3c(Cl)cccc3Cl)C=C(NC2=O)C(F)(F)F)c1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)NC(=O)C2=C(C=C(NC2=O)C(F)(F)F)Sc3c(cccc3Cl)Cl)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H11Cl2F3N2O4S/c21-11-5-2-6-12(22)16(11)32-13-8-14(20(23,24)25)27-18(29)15(13)17(28)26-10-4-1-3-9(7-10)19(30)31/h1-8H,(H,26,28)(H,27,29)(H,30,31)

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InChIKey

InChI 1.03HFBGFWJURBVNFD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-({4-[(2,6-dichlorophenyl)sulfanyl]-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl}amino)benzoic acid
OpenEye OEToolkits 2.0.63-[[4-[2,6-bis(chloranyl)phenyl]sulfanyl-2-oxidanylidene-6-(trifluoromethyl)-1~{H}-pyridin-3-yl]carbonylamino]benzoic acid

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PDB entries

Showing all 1 items

PDB-6m91:
Monophosphorylated pSer33 b-Catenin peptide, b-TrCP/Skp1, NRX-103094 ternary complex

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