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- ChemComp-X2S: 4-(3-chloro-5-cyanophenoxy)-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: X2S
NameName: 4-(3-chloro-5-cyanophenoxy)-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate

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Chemical information

Composition
Formula: C19H13ClFN3O7S / Number of atoms: 45 / Formula weight: 481.839 / Formal charge: 0
Others

7krd

Type: non-polymer / PDB classification: HETAIN / Three letter code: X2S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KRD
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 12.01N#Cc3cc(Oc1c(cc(cc1)OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O)cc(c3)Cl
CACTVS 3.385F[S](=O)(=O)Oc1ccc(Oc2cc(Cl)cc(c2)C#N)c(OCCN3C=CC(=O)NC3=O)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)C#N

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SMILES CANONICAL

CACTVS 3.385F[S](=O)(=O)Oc1ccc(Oc2cc(Cl)cc(c2)C#N)c(OCCN3C=CC(=O)NC3=O)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)C#N

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InChI

InChI 1.03InChI=1S/C19H13ClFN3O7S/c20-13-7-12(11-22)8-15(9-13)30-16-2-1-14(31-32(21,27)28)10-17(16)29-6-5-24-4-3-18(25)23-19(24)26/h1-4,7-10H,5-6H2,(H,23,25,26)

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InChIKey

InChI 1.03RUICQBSNQUGNNJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(3-chloro-5-cyanophenoxy)-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
OpenEye OEToolkits 2.0.71-[2-[2-(3-chloranyl-5-cyano-phenoxy)-5-fluorosulfonyloxy-phenoxy]ethyl]-2,4-bis(oxidanylidene)pyrimidine

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PDB entries

Showing all 1 items

PDB-7krd:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-(3-chloro-5-cyanophenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ702)

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