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- ChemComp-KVB: 2-[4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)quinolin-4-yl]pheno... -

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Basic information

EntryDatabase: PDB chemical components / ID: KVB
NameName: 2-[4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]ethanoic acid

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Chemical information

Composition
Formula: C32H24F3NO3 / Number of atoms: 63 / Formula weight: 527.533 / Formal charge: 0
Others

6s4t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KVB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S4T
History
Create componentJun 29, 2019
Initial releaseNov 27, 2019
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC(=O)Cc1ccc(COc2cccc(c2)c3c(Cc4ccccc4)cnc5c3cccc5C(F)(F)F)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cc2cnc3c(c2c4cccc(c4)OCc5ccc(cc5)CC(=O)O)cccc3C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)Cc1ccc(COc2cccc(c2)c3c(Cc4ccccc4)cnc5c3cccc5C(F)(F)F)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cc2cnc3c(c2c4cccc(c4)OCc5ccc(cc5)CC(=O)O)cccc3C(F)(F)F

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InChI

InChI 1.03InChI=1S/C32H24F3NO3/c33-32(34,35)28-11-5-10-27-30(25(19-36-31(27)28)16-21-6-2-1-3-7-21)24-8-4-9-26(18-24)39-20-23-14-12-22(13-15-23)17-29(37)38/h1-15,18-19H,16-17,20H2,(H,37,38)

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InChIKey

InChI 1.03VXHRQVMQVYQGQG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6s4t:
LXRbeta ligand binding domain in comlpex with small molecule inhibitors

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