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- ChemComp-IFO: (3S)-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylide... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: IFO
NameName: (3S)-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(Z)-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid
Synonyms: penicillin derivative (open form)

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Chemical information

Composition
Formula: C23H24F2N2O7S / Number of atoms: 59 / Formula weight: 510.508 / Formal charge: 0
Others

7z59

Type: non-polymer / PDB classification: HETAIN / Three letter code: IFO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Z59
History
Create componentMar 17, 2022
Modify aromatic flagJun 16, 2022
Initial releaseJun 29, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / 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 3.385CC(C)([CH](NC=C(NC(=O)COc1ccccc1)C=O)C(=O)OCc2ccc(F)cc2F)[S](O)=O
OpenEye OEToolkits 2.0.7CC(C)(C(C(=O)OCc1ccc(cc1F)F)NC=C(C=O)NC(=O)COc2ccccc2)S(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)([C@@H](N\C=C(NC(=O)COc1ccccc1)\C=O)C(=O)OCc2ccc(F)cc2F)[S](O)=O
OpenEye OEToolkits 2.0.7CC(C)([C@H](C(=O)OCc1ccc(cc1F)F)N/C=C(/C=O)\NC(=O)COc2ccccc2)S(=O)O

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InChI

InChI 1.06InChI=1S/C23H24F2N2O7S/c1-23(2,35(31)32)21(22(30)34-13-15-8-9-16(24)10-19(15)25)26-11-17(12-28)27-20(29)14-33-18-6-4-3-5-7-18/h3-12,21,26H,13-14H2,1-2H3,(H,27,29)(H,31,32)/b17-11-/t21-/m0/s1

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InChIKey

InChI 1.06YLWXTKUTNLREPM-LRJKXPEMSA-N

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PDB entries

Showing all 1 items

PDB-7z59:
SARS-CoV-2 main protease (Mpro) covalently modified with a penicillin derivative

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