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- ChemComp-LK8: (2~{S})-1-[2,4-bis(chloranyl)-3-[[2-methyl-4-(trifluoromethyl)qui... -

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Basic information

EntryDatabase: PDB chemical components / ID: LK8
NameName: (2~{S})-1-[2,4-bis(chloranyl)-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]carbonyl-~{N}-methyl-pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C25H22Cl2F3N3O3 / Number of atoms: 58 / Formula weight: 540.362 / Formal charge: 0
Others

6slz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LK8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SLZ
History
Create componentAug 21, 2019
Initial releaseSep 9, 2020
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 3.385CNC(=O)[CH]1CCCN1C(=O)c2ccc(Cl)c(COc3cccc4c(cc(C)nc34)C(F)(F)F)c2Cl
OpenEye OEToolkits 2.0.7Cc1cc(c2cccc(c2n1)OCc3c(ccc(c3Cl)C(=O)N4CCCC4C(=O)NC)Cl)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CNC(=O)[C@@H]1CCCN1C(=O)c2ccc(Cl)c(COc3cccc4c(cc(C)nc34)C(F)(F)F)c2Cl
OpenEye OEToolkits 2.0.7Cc1cc(c2cccc(c2n1)OCc3c(ccc(c3Cl)C(=O)N4CCC[C@H]4C(=O)NC)Cl)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C25H22Cl2F3N3O3/c1-13-11-17(25(28,29)30)14-5-3-7-20(22(14)32-13)36-12-16-18(26)9-8-15(21(16)27)24(35)33-10-4-6-19(33)23(34)31-2/h3,5,7-9,11,19H,4,6,10,12H2,1-2H3,(H,31,34)/t19-/m0/s1

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InChIKey

InChI 1.03SGDYSAAUPQPUSM-IBGZPJMESA-N

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PDB entries

Showing all 1 items

PDB-6slz:
Crystal structure of human ROR gamma LBD in complex with a (quinolinoxymethyl)benzamide inverse agonist

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