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- ChemComp-E83: 2-[[3-[(2E)-2-[1,3-bis(oxidanylidene)-1-phenyl-butan-2-ylidene]hy... -

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Basic information

EntryDatabase: PDB chemical components / ID: E83
NameName: 2-[[3-[(2E)-2-[1,3-bis(oxidanylidene)-1-phenyl-butan-2-ylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid

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Chemical information

Composition
Formula: C23H19N3O6S / Number of atoms: 52 / Formula weight: 465.478 / Formal charge: 0
Others

6lcb

Type: non-polymer / PDB classification: HETAIN / Three letter code: E83 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LCB
History
Create componentNov 19, 2019
Initial releaseNov 25, 2020
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 3.385CC(=O)C(=NNc1cccc(c1)[S](=O)(=O)Nc2ccccc2C(O)=O)C(=O)c3ccccc3
OpenEye OEToolkits 2.0.7CC(=O)C(=NNc1cccc(c1)S(=O)(=O)Nc2ccccc2C(=O)O)C(=O)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385CC(=O)C(=N\Nc1cccc(c1)[S](=O)(=O)Nc2ccccc2C(O)=O)/C(=O)c3ccccc3
OpenEye OEToolkits 2.0.7CC(=O)/C(=N\Nc1cccc(c1)S(=O)(=O)Nc2ccccc2C(=O)O)/C(=O)c3ccccc3

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InChI

InChI 1.03InChI=1S/C23H19N3O6S/c1-15(27)21(22(28)16-8-3-2-4-9-16)25-24-17-10-7-11-18(14-17)33(31,32)26-20-13-6-5-12-19(20)23(29)30/h2-14,24,26H,1H3,(H,29,30)/b25-21+

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InChIKey

InChI 1.03SOWABNTWBBBOPH-NJNXFGOHSA-N

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PDB entries

Showing all 1 items

PDB-6lcb:
Crystal structure of human Dishevelled1 PDZ domain with its inhibitor NPL3009

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