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- ChemComp-7XB: 2-[4-[[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]amino]-2,6-bis(o... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7XB
NameName: 2-[4-[[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]amino]-2,6-bis(oxidanylidene)-3-[[3,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazin-1-yl]-N-methyl-ethanamide

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Chemical information

Composition
Formula: C21H18F5N5O4 / Number of atoms: 53 / Formula weight: 499.391 / Formal charge: 0
Others

7vth

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7XB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VTH
History
Create componentNov 1, 2021
Initial releaseApr 6, 2022
External linksUniChem / ChemSpider / BindingDB / 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

CACTVS 3.385CNC(=O)CN1C(=O)N=C(Nc2ccc(OC(F)F)cc2C)N(Cc3cc(F)c(F)c(F)c3)C1=O
OpenEye OEToolkits 2.0.7Cc1cc(ccc1NC2=NC(=O)N(C(=O)N2Cc3cc(c(c(c3)F)F)F)CC(=O)NC)OC(F)F

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SMILES CANONICAL

CACTVS 3.385CNC(=O)CN1C(=O)N=C(Nc2ccc(OC(F)F)cc2C)N(Cc3cc(F)c(F)c(F)c3)C1=O
OpenEye OEToolkits 2.0.7Cc1cc(ccc1NC2=NC(=O)N(C(=O)N2Cc3cc(c(c(c3)F)F)F)CC(=O)NC)OC(F)F

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InChI

InChI 1.03InChI=1S/C21H18F5N5O4/c1-10-5-12(35-18(25)26)3-4-15(10)28-19-29-20(33)31(9-16(32)27-2)21(34)30(19)8-11-6-13(22)17(24)14(23)7-11/h3-7,18H,8-9H2,1-2H3,(H,27,32)(H,28,29,33)

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InChIKey

InChI 1.03JHDIUUFGPILEJO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7vth:
The crystal structure of SARS-CoV-2 3CL protease in complex with compound 1

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