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- ChemComp-WVY: [(3S)-2-oxopiperidin-3-yl]methyl [4-(1H-pyrazol-1-yl)phenyl]acetate -

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Basic information

EntryDatabase: PDB chemical components / ID: WVY
NameName: [(3S)-2-oxopiperidin-3-yl]methyl [4-(1H-pyrazol-1-yl)phenyl]acetate

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Chemical information

Composition
Formula: C17H19N3O3 / Number of atoms: 42 / Formula weight: 313.351 / Formal charge: 0
Others

5s6c
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: WVY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5S6C
History
Create componentNov 17, 2020
Initial releaseJul 13, 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

ACDLabs 12.01c3nn(c2ccc(CC(OCC1C(NCCC1)=O)=O)cc2)cc3
CACTVS 3.385O=C(Cc1ccc(cc1)n2cccn2)OC[CH]3CCCNC3=O
OpenEye OEToolkits 2.0.7c1cnn(c1)c2ccc(cc2)CC(=O)OCC3CCCNC3=O

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SMILES CANONICAL

CACTVS 3.385O=C(Cc1ccc(cc1)n2cccn2)OC[C@@H]3CCCNC3=O
OpenEye OEToolkits 2.0.7c1cnn(c1)c2ccc(cc2)CC(=O)OC[C@@H]3CCCNC3=O

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InChI

InChI 1.03InChI=1S/C17H19N3O3/c21-16(23-12-14-3-1-8-18-17(14)22)11-13-4-6-15(7-5-13)20-10-2-9-19-20/h2,4-7,9-10,14H,1,3,8,11-12H2,(H,18,22)/t14-/m0/s1

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InChIKey

InChI 1.03BBSKBVDQKLCENN-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(3S)-2-oxopiperidin-3-yl]methyl [4-(1H-pyrazol-1-yl)phenyl]acetate
OpenEye OEToolkits 2.0.7[(3~{S})-2-oxidanylidenepiperidin-3-yl]methyl 2-(4-pyrazol-1-ylphenyl)ethanoate

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PDB entries

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PDB-5som:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000835985505 - (S) isomer

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