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- ChemComp-LV0: ~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-th... -

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Basic information

EntryDatabase: PDB chemical components / ID: LV0
NameName: ~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]benzamide

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Chemical information

Composition
Formula: C21H21N3O3S / Number of atoms: 49 / Formula weight: 395.475 / Formal charge: 0
Others

8hht

BEZ

01B

LU3

Type: peptide-like / PDB classification: HETAIN / Three letter code: LV0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HHT / Subcomponent: BEZ, 01B, LU3
History
Create componentDec 8, 2022
Modify linking typeJan 26, 2023
Modify subcomponent listJan 26, 2023
Modify formulaJan 26, 2023
Initial releaseMar 29, 2023
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 3.385O[CH]([CH](Cc1ccccc1)NC(=O)c2ccccc2)C(=O)NCc3sccn3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(C(=O)NCc2nccs2)O)NC(=O)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385O[C@@H]([C@@H](Cc1ccccc1)NC(=O)c2ccccc2)C(=O)NCc3sccn3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@H]([C@@H](C(=O)NCc2nccs2)O)NC(=O)c3ccccc3

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InChI

InChI 1.06InChI=1S/C21H21N3O3S/c25-19(21(27)23-14-18-22-11-12-28-18)17(13-15-7-3-1-4-8-15)24-20(26)16-9-5-2-6-10-16/h1-12,17,19,25H,13-14H2,(H,23,27)(H,24,26)/t17-,19+/m1/s1

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InChIKey

InChI 1.06UFZXDNQNUPUWBP-MJGOQNOKSA-N

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PDB entries

Showing all 1 items

PDB-8hht:
Crystal structure of the SARS-CoV-2 main protease in complex with Hit-1

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