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- ChemComp-W1V: 2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: W1V
NameName: 2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide

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Chemical information

Composition
Formula: C8H13N3O / Number of atoms: 25 / Formula weight: 167.208 / Formal charge: 0
Others

5rr9
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: W1V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RR9
History
Create componentSep 24, 2020
Initial releaseJan 13, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / ZINC / 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 12.01n1(C)nc(c(CC(N)=O)c1C)C
CACTVS 3.385Cn1nc(C)c(CC(N)=O)c1C
OpenEye OEToolkits 2.0.7Cc1c(c(n(n1)C)C)CC(=O)N

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SMILES CANONICAL

CACTVS 3.385Cn1nc(C)c(CC(N)=O)c1C
OpenEye OEToolkits 2.0.7Cc1c(c(n(n1)C)C)CC(=O)N

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InChI

InChI 1.03InChI=1S/C8H13N3O/c1-5-7(4-8(9)12)6(2)11(3)10-5/h4H2,1-3H3,(H2,9,12)

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InChIKey

InChI 1.03JQSGNNVZAVLVHV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide
OpenEye OEToolkits 2.0.72-(1,3,5-trimethylpyrazol-4-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-5s3n:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z287484230

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