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- ChemComp-UQO: (1S,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-l... -

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Basic information

EntryDatabase: PDB chemical components / ID: UQO
NameName: (1S,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

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Chemical information

Composition
Formula: C24H37N3O10S2 / Number of atoms: 76 / Formula weight: 591.695 / Formal charge: 0
Others

8e5z

Type: non-polymer / PDB classification: HETAIN / Three letter code: UQO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8E5Z
History
Create componentAug 23, 2022
Initial releaseSep 21, 2022
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

ACDLabs 12.01CC(C)CC(NC(=O)OCC(C)(C)S(=O)(=O)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
CACTVS 3.385CC(C)C[CH](NC(=O)OCC(C)(C)[S](=O)(=O)c1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC(C)(C)S(=O)(=O)c2ccccc2

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)OCC(C)(C)[S](=O)(=O)c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OCC(C)(C)S(=O)(=O)c2ccccc2

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InChI

InChI 1.06InChI=1S/C24H37N3O10S2/c1-15(2)12-18(21(29)26-19(22(30)39(34,35)36)13-16-10-11-25-20(16)28)27-23(31)37-14-24(3,4)38(32,33)17-8-6-5-7-9-17/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,34,35,36)/t16-,18-,19-,22-/m0/s1

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InChIKey

InChI 1.06ATVOVJHWVGHVRU-FUOQNJDISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
OpenEye OEToolkits 2.0.7(1~{S},2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-(phenylsulfonyl)propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid

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PDB entries

Showing all 1 items

PDB-8e5z:
Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl sulfonyl benzene inhibitor

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