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- ChemComp-8LT: (3~{R},4~{R})-1-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)-3-[4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8LT
NameName: (3~{R},4~{R})-1-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)-3-[4-methylsulfonyl-2-[(2~{S})-1-oxidanylpropan-2-yl]oxy-phenyl]-4-oxidanyl-pyrrolidin-2-one

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Chemical information

Composition
Formula: C27H37NO7S / Number of atoms: 73 / Formula weight: 519.65 / Formal charge: 0
Others

7wbs

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8LT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WBS
History
Create componentDec 21, 2021
Initial releaseNov 2, 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 3.385COc1ccc(CN2C[CH](O)[C](CCC(C)C)(C2=O)c3ccc(cc3O[CH](C)CO)[S](C)(=O)=O)cc1
OpenEye OEToolkits 2.0.7CC(C)CCC1(C(CN(C1=O)Cc2ccc(cc2)OC)O)c3ccc(cc3OC(C)CO)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CN2C[C@H](O)[C@](CCC(C)C)(C2=O)c3ccc(cc3O[C@@H](C)CO)[S](C)(=O)=O)cc1
OpenEye OEToolkits 2.0.7C[C@@H](CO)Oc1cc(ccc1[C@@]2([C@H](CN(C2=O)Cc3ccc(cc3)OC)O)CCC(C)C)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C27H37NO7S/c1-18(2)12-13-27(23-11-10-22(36(5,32)33)14-24(23)35-19(3)17-29)25(30)16-28(26(27)31)15-20-6-8-21(34-4)9-7-20/h6-11,14,18-19,25,29-30H,12-13,15-17H2,1-5H3/t19-,25-,27+/m0/s1

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InChIKey

InChI 1.03QQVYMLIPGZJSRF-YDOVEJIGSA-N

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PDB entries

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PDB-7wbs:
Crystal structure of HIV-1 protease in complex with lactam derivative 2

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