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- ChemComp-W1Y: N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: W1Y
NameName: N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine

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Chemical information

Composition
Formula: C11H13N3 / Number of atoms: 27 / Formula weight: 187.241 / Formal charge: 0
Others

5rra
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: W1Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RRA
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(CNC)c1)c2ccccc2
CACTVS 3.385CNCc1cnn(c1)c2ccccc2
OpenEye OEToolkits 2.0.7CNCc1cnn(c1)c2ccccc2

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SMILES CANONICAL

CACTVS 3.385CNCc1cnn(c1)c2ccccc2
OpenEye OEToolkits 2.0.7CNCc1cnn(c1)c2ccccc2

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InChI

InChI 1.03InChI=1S/C11H13N3/c1-12-7-10-8-13-14(9-10)11-5-3-2-4-6-11/h2-6,8-9,12H,7H2,1H3

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InChIKey

InChI 1.03SZXULAAYIBSASF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine
OpenEye OEToolkits 2.0.7~{N}-methyl-1-(1-phenylpyrazol-4-yl)methanamine

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PDB entries

Showing all 4 items

PDB-13sk:
PanDDA analysis group deposition -- IDOL RING domain in complex with Z2692078340

PDB-5s3o:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z102768020

PDB-7h7b:
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z2692078340 (CHIKV_MacB-x0632)

PDB-8qdw:
NMR2 Structure of KRAS G12V (GMPPNP bound) in complex with N-methyl-1-(1-phenylpyrazol-4-yl)methanamine

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