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- ChemComp-JGY: 1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: JGY
NameName: 1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide

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Chemical information

Composition
Formula: C10H15N3O2 / Number of atoms: 30 / Formula weight: 209.245 / Formal charge: 0
Others

5qe2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JGY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QE2
History
Create componentSep 10, 2018
Initial releaseOct 10, 2018
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 12.01C(C1CCCO1)NC(c2ccn(C)n2)=O
CACTVS 3.385Cn1ccc(n1)C(=O)NC[CH]2CCCO2
OpenEye OEToolkits 2.0.6Cn1ccc(n1)C(=O)NCC2CCCO2

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SMILES CANONICAL

CACTVS 3.385Cn1ccc(n1)C(=O)NC[C@@H]2CCCO2
OpenEye OEToolkits 2.0.6Cn1ccc(n1)C(=O)NC[C@@H]2CCCO2

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InChI

InChI 1.03InChI=1S/C10H15N3O2/c1-13-5-4-9(12-13)10(14)11-7-8-3-2-6-15-8/h4-5,8H,2-3,6-7H2,1H3,(H,11,14)/t8-/m0/s1

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InChIKey

InChI 1.03WBAZBPMBDLSPCX-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide
OpenEye OEToolkits 2.0.61-methyl-~{N}-[[(2~{S})-oxolan-2-yl]methyl]pyrazole-3-carboxamide

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PDB entries

Showing all 4 items

PDB-5qe2:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000398a

PDB-5r8q:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2643472210 in complex with INTERLEUKIN-1 BETA

PDB-5rfa:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2643472210

PDB-7hsv:
PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z2643472210

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