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- ChemComp-QEK: 2-[[3-chloranyl-4-[(1~{H}-indazol-3-ylcarbonylamino)methyl]phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: QEK
NameName: 2-[[3-chloranyl-4-[(1~{H}-indazol-3-ylcarbonylamino)methyl]phenyl]sulfonylamino]-5-methyl-benzoic acid

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Chemical information

Composition
Formula: C23H19ClN4O5S / Number of atoms: 53 / Formula weight: 498.939 / Formal charge: 0
Others

6zc8

Type: non-polymer / PDB classification: HETAIN / Three letter code: QEK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZC8
History
Create componentJun 10, 2020
Initial releaseJun 23, 2021
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

CACTVS 3.385Cc1ccc(N[S](=O)(=O)c2ccc(CNC(=O)c3n[nH]c4ccccc34)c(Cl)c2)c(c1)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C(=O)O)NS(=O)(=O)c2ccc(c(c2)Cl)CNC(=O)c3c4ccccc4[nH]n3

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(N[S](=O)(=O)c2ccc(CNC(=O)c3n[nH]c4ccccc34)c(Cl)c2)c(c1)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C(=O)O)NS(=O)(=O)c2ccc(c(c2)Cl)CNC(=O)c3c4ccccc4[nH]n3

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InChI

InChI 1.03InChI=1S/C23H19ClN4O5S/c1-13-6-9-20(17(10-13)23(30)31)28-34(32,33)15-8-7-14(18(24)11-15)12-25-22(29)21-16-4-2-3-5-19(16)26-27-21/h2-11,28H,12H2,1H3,(H,25,29)(H,26,27)(H,30,31)

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InChIKey

InChI 1.03NSKPBPLCHQGVNU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6zc8:
Small-molecule inhibitors of the PDZ domain of Dishevelled proteins interrupt Wnt signalling

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