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- ChemComp-LVX: (1~{R})-3,3-bis(fluoranyl)-~{N}-[(2~{R})-3-methoxy-1-oxidanyliden... -

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Basic information

EntryDatabase: PDB chemical components / ID: LVX
NameName: (1~{R})-3,3-bis(fluoranyl)-~{N}-[(2~{R})-3-methoxy-1-oxidanylidene-1-[[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]amino]propan-2-yl]cyclohexane-1-carboxamide

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Chemical information

Composition
Formula: C25H32F2N4O5S / Number of atoms: 69 / Formula weight: 538.607 / Formal charge: 0
Others

8hhu

LWF

7C9

01B

LU3

Type: peptide-like / PDB classification: HETAIN / Three letter code: LVX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HHU / Subcomponent: LWF, 7C9, 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 3.385COC[CH](NC(=O)[CH]1CCCC(F)(F)C1)C(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)NCc3sccn3
OpenEye OEToolkits 2.0.7COCC(C(=O)NC(Cc1ccccc1)C(C(=O)NCc2nccs2)O)NC(=O)C3CCCC(C3)(F)F

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SMILES CANONICAL

CACTVS 3.385COC[C@@H](NC(=O)[C@@H]1CCCC(F)(F)C1)C(=O)N[C@H](Cc2ccccc2)[C@H](O)C(=O)NCc3sccn3
OpenEye OEToolkits 2.0.7COC[C@H](C(=O)N[C@H](Cc1ccccc1)[C@@H](C(=O)NCc2nccs2)O)NC(=O)[C@@H]3CCCC(C3)(F)F

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InChI

InChI 1.06InChI=1S/C25H32F2N4O5S/c1-36-15-19(31-22(33)17-8-5-9-25(26,27)13-17)23(34)30-18(12-16-6-3-2-4-7-16)21(32)24(35)29-14-20-28-10-11-37-20/h2-4,6-7,10-11,17-19,21,32H,5,8-9,12-15H2,1H3,(H,29,35)(H,30,34)(H,31,33)/t17-,18-,19-,21+/m1/s1

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InChIKey

InChI 1.06PYEYIJGOSSTTFY-XCJLJZCSSA-N

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PDB entries

Showing all 1 items

PDB-8hhu:
Crystal structure of the SARS-CoV-2 main protease in complex with SY110

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