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- ChemComp-KLQ: Bictegravir -

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Basic information

EntryDatabase: PDB chemical components / ID: KLQ
NameName: Bictegravir
WikipediaWikipedia - Bictegravir: Bictegravir (INN; BIC, formerly known as GS-9883) is an antiviral drug of the integrase inhibitor class that was structurally derived from an earlier compound dolutegravir by scientists at Gilead Sciences; in vitro and clinical results were presented by Gilead in the summer of 2016. In 2016, bictegravir was in a Phase 3 trial as part of a single tablet regimen in combination with tenofovir alafenamide (TAF) and emtricitabine (FTC) for the treatment of HIV-1 infection and the combination drug bictegravir/emtricitabine/tenofovir alafenamide (Biktarvy) was approved for use in the United States in 2018.

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Commentantivirus, inhibitor*YM

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Chemical information

Composition
Formula: C21H18F3N3O5 / Number of atoms: 50 / Formula weight: 449.38 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: KLQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RWO
History
Create componentJun 6, 2019
Initial releaseFeb 5, 2020
External linksUniChem / BindingDB / ChEMBL / DailyMed / DrugBank / PubChem / SureChEMBL / 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 3.385OC1=C2N(C[CH]3O[CH]4CC[CH](C4)N3C2=O)C=C(C(=O)NCc5c(F)cc(F)cc5F)C1=O
OpenEye OEToolkits 2.0.7c1c(cc(c(c1F)CNC(=O)C2=CN3CC4N(C5CCC(C5)O4)C(=O)C3=C(C2=O)O)F)F

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SMILES CANONICAL

CACTVS 3.385OC1=C2N(C[C@H]3O[C@@H]4CC[C@@H](C4)N3C2=O)C=C(C(=O)NCc5c(F)cc(F)cc5F)C1=O
OpenEye OEToolkits 2.0.7c1c(cc(c(c1F)CNC(=O)C2=CN3C[C@@H]4N([C@H]5CC[C@H](C5)O4)C(=O)C3=C(C2=O)O)F)F

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InChI

InChI 1.03InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/s1

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InChIKey

InChI 1.03SOLUWJRYJLAZCX-LYOVBCGYSA-N

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PDB entries

Showing all 3 items

PDB-6puw:
Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and Bictegravir (BIC)

PDB-6rwm:
SIVrcm intasome in complex with bictegravir

PDB-6rwo:
SIVrcm intasome (Q148H/G140S) in complex with bictegravir

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