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- ChemComp-Y61: N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y61
NameName: N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide

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Chemical information

Composition
Formula: C26H30N4O2S / Number of atoms: 63 / Formula weight: 462.607 / Formal charge: 0
Others

7llz

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y61 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LLZ
History
Create componentFeb 5, 2021
Initial releaseFeb 24, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

ACDLabs 12.01N(C(c1cc(ccc1C)NC2CNC2)=O)C(c3cc(ccc3)c4sc(cc4)CNC(C)=O)C
CACTVS 3.385C[CH](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CNC(C)=O)cc4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)CNC(=O)C)NC4CNC4

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SMILES CANONICAL

CACTVS 3.385C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CNC(C)=O)cc4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc(s3)CNC(=O)C)NC4CNC4

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InChI

InChI 1.03InChI=1S/C26H30N4O2S/c1-16-7-8-21(30-22-13-27-14-22)12-24(16)26(32)29-17(2)19-5-4-6-20(11-19)25-10-9-23(33-25)15-28-18(3)31/h4-12,17,22,27,30H,13-15H2,1-3H3,(H,28,31)(H,29,32)/t17-/m1/s1

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InChIKey

InChI 1.03XOTUFJPCITWJHW-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide
OpenEye OEToolkits 2.0.7~{N}-[(1~{R})-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-5-(azetidin-3-ylamino)-2-methyl-benzamide

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PDB entries

Showing all 1 items

PDB-7llz:
SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-69

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