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- ChemComp-LJD: N-[(4-chlorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: LJD
NameName: N-[(4-chlorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C12H12ClN3O / Number of atoms: 29 / Formula weight: 249.696 / Formal charge: 0
Others

5qp9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LJD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QP9
History
Create componentFeb 22, 2019
Initial releaseMay 8, 2019
External linksUniChem / ChemSpider / 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(cc(cn1)C(NCc2ccc(Cl)cc2)=O)C
CACTVS 3.385Cn1cc(cn1)C(=O)NCc2ccc(Cl)cc2
OpenEye OEToolkits 2.0.6Cn1cc(cn1)C(=O)NCc2ccc(cc2)Cl

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cn1)C(=O)NCc2ccc(Cl)cc2
OpenEye OEToolkits 2.0.6Cn1cc(cn1)C(=O)NCc2ccc(cc2)Cl

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InChI

InChI 1.03InChI=1S/C12H12ClN3O/c1-16-8-10(7-15-16)12(17)14-6-9-2-4-11(13)5-3-9/h2-5,7-8H,6H2,1H3,(H,14,17)

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InChIKey

InChI 1.03LBSYJSKGYMMGBC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(4-chlorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 2.0.6~{N}-[(4-chlorophenyl)methyl]-1-methyl-pyrazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5qp9:
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z100435060

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