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- ChemComp-V1B: 7-isoquinolin-4-yl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: V1B
NameName: 7-isoquinolin-4-yl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione

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Chemical information

Composition
Formula: C21H17N3O2 / Number of atoms: 43 / Formula weight: 343.379 / Formal charge: 0
Others

7o47
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: V1B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7O47
History
Create componentApr 6, 2021
Initial releaseFeb 23, 2022
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 3.385O=C1N[C]2(C[CH](C2)c3ccccc3)C(=O)N1c4cncc5ccccc45
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CC3(C2)C(=O)N(C(=O)N3)c4cncc5c4cccc5

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SMILES CANONICAL

CACTVS 3.385O=C1N[C@]2(C[C@H](C2)c3ccccc3)C(=O)N1c4cncc5ccccc45
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CC3(C2)C(=O)N(C(=O)N3)c4cncc5c4cccc5

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InChI

InChI 1.03InChI=1S/C21H17N3O2/c25-19-21(10-16(11-21)14-6-2-1-3-7-14)23-20(26)24(19)18-13-22-12-15-8-4-5-9-17(15)18/h1-9,12-13,16H,10-11H2,(H,23,26)/t16-,21+

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InChIKey

InChI 1.03BWBPGOKJGLWQEA-NBEIKUQISA-N

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PDB entries

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PDB-7qbb:
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 18

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