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- ChemComp-QLH: 5-[(3~{R},5~{S})-3-azanyl-5-(trifluoromethyl)piperidin-1-yl]quino... -

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Basic information

EntryDatabase: PDB chemical components / ID: QLH
NameName: 5-[(3~{R},5~{S})-3-azanyl-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile

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Chemical information

Composition
Formula: C16H15F3N4 / Number of atoms: 38 / Formula weight: 320.312 / Formal charge: 0
Others

6zjz

Type: non-polymer / PDB classification: HETAIN / Three letter code: QLH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZJZ
History
Create componentJun 29, 2020
Initial releaseDec 30, 2020
External linksUniChem / ChemSpider / ChEMBL / GtoPharmacology / PubChem / SureChEMBL / 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 3.385N[CH]1C[CH](CN(C1)c2ccc(C#N)c3ncccc23)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc2c(ccc(c2nc1)C#N)N3CC(CC(C3)N)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385N[C@@H]1C[C@@H](CN(C1)c2ccc(C#N)c3ncccc23)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc2c(ccc(c2nc1)C#N)N3C[C@H](C[C@H](C3)N)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C16H15F3N4/c17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15/h1-5,11-12H,6,8-9,21H2/t11-,12+/m0/s1

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InChIKey

InChI 1.03BJXYHBKEQFQVES-NWDGAFQWSA-N

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PDB entries

Showing all 1 items

PDB-6zjz:
Discovery of M5049: a novel selective TLR7/8 inhibitor for treatment of autoimmunity

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