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- ChemComp-X2G: 4-{3-[(E)-2-cyanoethenyl]-5-fluorophenoxy}-3-[2-(2,4-dioxo-3,4-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: X2G
NameName: 4-{3-[(E)-2-cyanoethenyl]-5-fluorophenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate

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Chemical information

Composition
Formula: C21H15F2N3O7S / Number of atoms: 49 / Formula weight: 491.422 / Formal charge: 0
Others

7krf

Type: non-polymer / PDB classification: HETAIN / Three letter code: X2G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KRF
History
Create componentNov 23, 2020
Initial releaseJan 13, 2021
External linksUniChem / ChemSpider / ChEMBL / 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

ACDLabs 12.01[C@H](=CC#N)c1cc(cc(c1)Oc2ccc(cc2OCCN3C(NC(=O)C=C3)=O)OS(=O)(=O)F)F
CACTVS 3.385Fc1cc(Oc2ccc(O[S](F)(=O)=O)cc2OCCN3C=CC(=O)NC3=O)cc(C=CC#N)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)F)C=CC#N

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SMILES CANONICAL

CACTVS 3.385Fc1cc(Oc2ccc(O[S](F)(=O)=O)cc2OCCN3C=CC(=O)NC3=O)cc(\C=C\C#N)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)F)/C=C/C#N

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InChI

InChI 1.03InChI=1S/C21H15F2N3O7S/c22-15-10-14(2-1-6-24)11-17(12-15)32-18-4-3-16(33-34(23,29)30)13-19(18)31-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+

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InChIKey

InChI 1.03HGGIZBJCOFSILC-OWOJBTEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{3-[(E)-2-cyanoethenyl]-5-fluorophenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
OpenEye OEToolkits 2.0.71-[2-[2-[3-[(~{E})-2-cyanoethenyl]-5-fluoranyl-phenoxy]-5-fluorosulfonyloxy-phenoxy]ethyl]-2,4-bis(oxidanylidene)pyrimidine

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PDB entries

Showing all 1 items

PDB-7krf:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-(3-(2-cyanovinyl)-5-fluorophenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ710)

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