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- ChemComp-W17: 1-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: W17
NameName: 1-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C6H9N3O2 / Number of atoms: 20 / Formula weight: 155.155 / Formal charge: 0
Others

5rqx
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: W17 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RQX
History
Create componentSep 24, 2020
Initial releaseJan 13, 2021
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 12.01n1n(cc(C(=O)N)c1)CCO
CACTVS 3.385NC(=O)c1cnn(CCO)c1
OpenEye OEToolkits 2.0.7c1c(cn(n1)CCO)C(=O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1cnn(CCO)c1
OpenEye OEToolkits 2.0.7c1c(cn(n1)CCO)C(=O)N

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InChI

InChI 1.03InChI=1S/C6H9N3O2/c7-6(11)5-3-8-9(4-5)1-2-10/h3-4,10H,1-2H2,(H2,7,11)

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InChIKey

InChI 1.03LHYHSUSQLBMWFV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 2.0.71-(2-hydroxyethyl)pyrazole-4-carboxamide

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PDB entries

Showing all 3 items

PDB-5s3a:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1562205518

PDB-7h72:
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1562205518 (CHIKV_MacB-x0477)

PDB-7hsg:
PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z1562205518

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