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- ChemComp-2RI: (2~{R})-~{N}-dibenzofuran-3-yl-~{N}-[(1~{R})-2-[[(1~{S})-1-(4-flu... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2RI
NameName: (2~{R})-~{N}-dibenzofuran-3-yl-~{N}-[(1~{R})-2-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2-oxidanyl-propanamide

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Chemical information

Composition
Formula: C30H26FN3O4 / Number of atoms: 64 / Formula weight: 511.544 / Formal charge: 0
Others

7faz

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2RI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FAZ
History
Create componentJul 9, 2021
Initial releaseJul 21, 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 3.385C[CH](O)C(=O)N([CH](C(=O)N[CH](C)c1ccc(F)cc1)c2cccnc2)c3ccc4c(oc5ccccc45)c3
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1)F)NC(=O)C(c2cccnc2)N(c3ccc4c5ccccc5oc4c3)C(=O)C(C)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)C(=O)N([C@@H](C(=O)N[C@@H](C)c1ccc(F)cc1)c2cccnc2)c3ccc4c(oc5ccccc45)c3
OpenEye OEToolkits 2.0.7C[C@@H](c1ccc(cc1)F)NC(=O)[C@@H](c2cccnc2)N(c3ccc4c5ccccc5oc4c3)C(=O)[C@@H](C)O

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InChI

InChI 1.03InChI=1S/C30H26FN3O4/c1-18(20-9-11-22(31)12-10-20)33-29(36)28(21-6-5-15-32-17-21)34(30(37)19(2)35)23-13-14-25-24-7-3-4-8-26(24)38-27(25)16-23/h3-19,28,35H,1-2H3,(H,33,36)/t18-,19+,28+/m0/s1

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InChIKey

InChI 1.03ZZPWEZVCHNBBBZ-DORSKGMSSA-N

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PDB entries

Showing all 1 items

PDB-7faz:
Crystal structure of the SARS-CoV-2 main protease in complex with Y180

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