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- ChemComp-SLG: 2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: SLG
NameName: 2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid

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Chemical information

Composition
Formula: C24H17Cl2FN2O3 / Number of atoms: 49 / Formula weight: 471.308 / Formal charge: 0
Others

6w45

Type: non-polymer / PDB classification: HETAIN / Three letter code: SLG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W45
History
Create componentMar 11, 2020
Initial releaseMay 12, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 3.385CN(Cc1ccc(F)cc1c2ccc(C(O)=O)c(Cl)c2)C(=O)c3[nH]c4cc(Cl)ccc4c3
OpenEye OEToolkits 2.0.7CN(Cc1ccc(cc1c2ccc(c(c2)Cl)C(=O)O)F)C(=O)c3cc4ccc(cc4[nH]3)Cl

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SMILES CANONICAL

CACTVS 3.385CN(Cc1ccc(F)cc1c2ccc(C(O)=O)c(Cl)c2)C(=O)c3[nH]c4cc(Cl)ccc4c3
OpenEye OEToolkits 2.0.7CN(Cc1ccc(cc1c2ccc(c(c2)Cl)C(=O)O)F)C(=O)c3cc4ccc(cc4[nH]3)Cl

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InChI

InChI 1.03InChI=1S/C24H17Cl2FN2O3/c1-29(23(30)22-9-14-2-5-16(25)10-21(14)28-22)12-15-3-6-17(27)11-19(15)13-4-7-18(24(31)32)20(26)8-13/h2-11,28H,12H2,1H3,(H,31,32)

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InChIKey

InChI 1.03QAUQVYLGWNNTGX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6w45:
Crystal structure of HAO1 in complex with biaryl acid inhibitor - compound 3

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