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- ChemComp-JH1: 1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: JH1
NameName: 1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C13H14FN3O / Number of atoms: 32 / Formula weight: 247.268 / Formal charge: 0
Others

5qe3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JH1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QE3
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 12.01c1c(ccc(F)c1)CNC(c2cn(CC)nc2)=O
CACTVS 3.385CCn1cc(cn1)C(=O)NCc2ccc(F)cc2
OpenEye OEToolkits 2.0.6CCn1cc(cn1)C(=O)NCc2ccc(cc2)F

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SMILES CANONICAL

CACTVS 3.385CCn1cc(cn1)C(=O)NCc2ccc(F)cc2
OpenEye OEToolkits 2.0.6CCn1cc(cn1)C(=O)NCc2ccc(cc2)F

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InChI

InChI 1.03InChI=1S/C13H14FN3O/c1-2-17-9-11(8-16-17)13(18)15-7-10-3-5-12(14)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,15,18)

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InChIKey

InChI 1.03JRTRCSIVSIKKCQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 2.0.61-ethyl-~{N}-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide

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PDB entries

Showing all 6 items

PDB-5qe3:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000449a

PDB-5qpa:
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with FMOPL000449a

PDB-5qpy:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000449a

PDB-7h3y:
Group deposition for crystallographic fragment screening of Coxsackievirus A16 (G-10) 2A protease -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with Z1203107138 (A71EV2A-x0517)

PDB-7nqs:
Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with Z1203107138

PDB-9f4d:
UP1 in complex with Z1203107138

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