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- ChemComp-4F1: 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4F1
NameName: 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid

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Chemical information

Composition
Formula: C22H12ClF3N2O3 / Number of atoms: 43 / Formula weight: 444.79 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4F1 / Ideal coordinates details: Corina
History
Create componentMar 13, 2015
Initial releaseDec 16, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / PubChem / SureChEMBL / ZINC / 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 12.01n3(C(=O)c1c(Cl)cccc1C(F)(F)F)c4ccccc4c(c2ccc(cc2)C(O)=O)n3
CACTVS 3.385OC(=O)c1ccc(cc1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4ccccc24
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(nn2C(=O)c3c(cccc3Cl)C(F)(F)F)c4ccc(cc4)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(cc1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4ccccc24
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(nn2C(=O)c3c(cccc3Cl)C(F)(F)F)c4ccc(cc4)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31)

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InChIKey

InChI 1.03DANLZOIRUUHIIX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid
OpenEye OEToolkits 1.9.24-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonylindazol-3-yl]benzoic acid

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PDB entries

Showing all 7 items

4ypq

5c4o

6t4i

6t4k

6t4u

6t4y

6tdc

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