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- ChemComp-U2B: (1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,... -

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Basic information

EntryDatabase: PDB chemical components / ID: U2B
NameName: (1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione

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Chemical information

Composition
Formula: C20H15N3O2 / Number of atoms: 40 / Formula weight: 329.352 / Formal charge: 0
Others

8dih

Type: non-polymer / PDB classification: HETAIN / Three letter code: U2B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DIH
History
Create componentAug 2, 2022
Initial releaseJun 28, 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

ACDLabs 12.01O=C1N(C(=O)NC21CCc1ccccc12)c1cncc2ccccc21
CACTVS 3.385O=C1N[C]2(CCc3ccccc23)C(=O)N1c4cncc5ccccc45
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2N3C(=O)C4(CCc5c4cccc5)NC3=O

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SMILES CANONICAL

CACTVS 3.385O=C1N[C@@]2(CCc3ccccc23)C(=O)N1c4cncc5ccccc45
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2N3C(=O)[C@]4(CCc5c4cccc5)NC3=O

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InChI

InChI 1.06InChI=1S/C20H15N3O2/c24-18-20(10-9-13-5-2-4-8-16(13)20)22-19(25)23(18)17-12-21-11-14-6-1-3-7-15(14)17/h1-8,11-12H,9-10H2,(H,22,25)/t20-/m1/s1

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InChIKey

InChI 1.06BYRXZERFENWTMH-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione
OpenEye OEToolkits 2.0.7(3~{R})-3'-isoquinolin-4-ylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione

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PDB entries

Showing all 1 items

PDB-8dih:
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors

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