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- ChemComp-8OC: (3R,4R)-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8OC
NameName: (3R,4R)-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-4-oxidanyl-pyrrolidin-2-one

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Chemical information

Composition
Formula: C26H26FNO5S / Number of atoms: 60 / Formula weight: 483.552 / Formal charge: 0
Others

7wcq

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8OC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WCQ
History
Create componentDec 22, 2021
Modify nameFeb 2, 2022
Initial releaseNov 2, 2022
External linksUniChem / ChemSpider / ChEMBL / 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 3.385COc1ccc(CN2C[CH](O)[C](Cc3ccc(F)cc3)(C2=O)c4ccc(cc4)[S](C)(=O)=O)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CN2CC(C(C2=O)(Cc3ccc(cc3)F)c4ccc(cc4)S(=O)(=O)C)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CN2C[C@H](O)[C@](Cc3ccc(F)cc3)(C2=O)c4ccc(cc4)[S](C)(=O)=O)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CN2CC([C@@](C2=O)(Cc3ccc(cc3)F)c4ccc(cc4)S(=O)(=O)C)O

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InChI

InChI 1.03InChI=1S/C26H26FNO5S/c1-33-22-11-5-19(6-12-22)16-28-17-24(29)26(25(28)30,15-18-3-9-21(27)10-4-18)20-7-13-23(14-8-20)34(2,31)32/h3-14,24,29H,15-17H2,1-2H3/t24-,26+/m0/s1

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InChIKey

InChI 1.03FNYFCMKBTSFCJY-AZGAKELHSA-N

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PDB entries

Showing all 1 items

PDB-7wcq:
Crystal structure of HIV-1 protease in complex with lactam derivative 1

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