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- ChemComp-OF9: (2~{R})-1-[4,4-bis(fluoranyl)cyclohexyl]carbonyl-4,4-bis(fluorany... -

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Basic information

EntryDatabase: PDB chemical components / ID: OF9
NameName: (2~{R})-1-[4,4-bis(fluoranyl)cyclohexyl]carbonyl-4,4-bis(fluoranyl)-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C28H32F4N4O4 / Number of atoms: 72 / Formula weight: 564.572 / Formal charge: 0
Others

8i30

Type: non-polymer / PDB classification: HETAIN / Three letter code: OF9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8I30
History
Create componentJan 31, 2023
Initial releaseAug 16, 2023
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 3.385O[CH]([CH](Cc1ccccc1)NC(=O)[CH]2CC(F)(F)CN2C(=O)C3CCC(F)(F)CC3)C(=O)NCc4ccccn4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(C(=O)NCc2ccccn2)O)NC(=O)C3CC(CN3C(=O)C4CCC(CC4)(F)F)(F)F

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SMILES CANONICAL

CACTVS 3.385O[C@@H]([C@@H](Cc1ccccc1)NC(=O)[C@H]2CC(F)(F)CN2C(=O)C3CCC(F)(F)CC3)C(=O)NCc4ccccn4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@H]([C@@H](C(=O)NCc2ccccn2)O)NC(=O)[C@H]3CC(CN3C(=O)C4CCC(CC4)(F)F)(F)F

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InChI

InChI 1.06InChI=1S/C28H32F4N4O4/c29-27(30)11-9-19(10-12-27)26(40)36-17-28(31,32)15-22(36)24(38)35-21(14-18-6-2-1-3-7-18)23(37)25(39)34-16-20-8-4-5-13-33-20/h1-8,13,19,21-23,37H,9-12,14-17H2,(H,34,39)(H,35,38)/t21-,22-,23+/m1/s1

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InChIKey

InChI 1.06QXLYQUMSFSBBGE-ZLNRFVROSA-N

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PDB entries

Showing all 1 items

PDB-8i30:
Crystal structure of the SARS-CoV-2 main protease in complex with 32j

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