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- ChemComp-Y97: 5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(3~{R})-... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y97
NameName: 5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(3~{R})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide

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Chemical information

Composition
Formula: C28H34N4O2S / Number of atoms: 69 / Formula weight: 490.66 / Formal charge: 0
Others

7los

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y97 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LOS
History
Create componentFeb 11, 2021
Initial releaseFeb 24, 2021
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

CACTVS 3.385C[CH](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[CH]5CCOC5)cc4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)CNC4CCOC4)NC5CNC5

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SMILES CANONICAL

CACTVS 3.385C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[C@@H]5CCOC5)cc4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc(s3)CN[C@@H]4CCOC4)NC5CNC5

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InChI

InChI 1.03InChI=1S/C28H34N4O2S/c1-18-6-7-22(32-24-14-29-15-24)13-26(18)28(33)31-19(2)20-4-3-5-21(12-20)27-9-8-25(35-27)16-30-23-10-11-34-17-23/h3-9,12-13,19,23-24,29-30,32H,10-11,14-17H2,1-2H3,(H,31,33)/t19-,23-/m1/s1

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InChIKey

InChI 1.03JZRRCGQQCZGHEA-AUSIDOKSSA-N

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PDB entries

Showing all 1 items

PDB-7los:
SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-65

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