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- ChemComp-H3F: Tafenoquine -

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Basic information

EntryDatabase: PDB chemical components / ID: H3F
NameName: Tafenoquine
Synonyms: (4S)-N4-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine

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Chemical information

Composition
Formula: C24H28F3N3O3 / Number of atoms: 61 / Formula weight: 463.493 / Formal charge: 0
Others

7ddc

Type: non-polymer / PDB classification: HETAD / Three letter code: H3F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DDC
History
Create componentOct 30, 2020
Modify synonymsMar 13, 2021
Initial releaseNov 10, 2021
External linksUniChem / ChemSpider / 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 3.385COc1cc(C)c2c(Oc3cccc(c3)C(F)(F)F)c(OC)cc(N[CH](C)CCCN)c2n1
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1c(c(cc2NC(C)CCCN)OC)Oc3cccc(c3)C(F)(F)F)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc(C)c2c(Oc3cccc(c3)C(F)(F)F)c(OC)cc(N[C@@H](C)CCCN)c2n1
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1c(c(cc2N[C@@H](C)CCCN)OC)Oc3cccc(c3)C(F)(F)F)OC

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InChI

InChI 1.03InChI=1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3/t15-/m0/s1

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InChIKey

InChI 1.03LBHLFPGPEGDCJG-HNNXBMFYSA-N

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PDB entries

Showing all 1 items

PDB-7ddc:
Crystal structure of SARS-CoV-2 main protease in complex with Tafenoquine

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