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- ChemComp-UQJ: 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: UQJ
NameName: 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C6H7F2N3O / Number of atoms: 19 / Formula weight: 175.136 / Formal charge: 0
Others

5rhh

Type: non-polymer / PDB classification: HETAIN / Three letter code: UQJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RHH
History
Create componentMay 27, 2020
Initial releaseJun 10, 2020
External linksUniChem / ChemSpider / ChEMBL / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01NC(=O)c1c(C(F)F)nn(c1)C
CACTVS 3.385Cn1cc(C(N)=O)c(n1)C(F)F
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)C(F)F)C(=O)N

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SMILES CANONICAL

CACTVS 3.385Cn1cc(C(N)=O)c(n1)C(F)F
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)C(F)F)C(=O)N

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InChI

InChI 1.03InChI=1S/C6H7F2N3O/c1-11-2-3(6(9)12)4(10-11)5(7)8/h2,5H,1H3,(H2,9,12)

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InChIKey

InChI 1.03XNXCINUKGNQCEZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 2.0.73-[bis(fluoranyl)methyl]-1-methyl-pyrazole-4-carboxamide

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PDB entries

Showing all 4 items

PDB-5rhh:
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1515654336

PDB-5s5e:
Tubulin-Z1515654336-complex

PDB-7h6v:
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1262633486 (CHIKV_MacB-x0394)

PDB-9f4v:
UP1 in complex with EN300-118084

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