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- ChemComp-T9Y: ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate -

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Basic information

EntryDatabase: PDB chemical components / ID: T9Y
NameName: ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

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Chemical information

Composition
Formula: C7H7F3N2O2 / Number of atoms: 21 / Formula weight: 208.138 / Formal charge: 0
Others

5qyf

Type: non-polymer / PDB classification: HETAIN / Three letter code: T9Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QYF
History
Create componentMar 18, 2020
Initial releaseJun 10, 2020
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(c(C(F)(F)F)nn1)C(OCC)=O
CACTVS 3.385CCOC(=O)c1cn[nH]c1C(F)(F)F
OpenEye OEToolkits 2.0.7CCOC(=O)c1cn[nH]c1C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)c1cn[nH]c1C(F)(F)F
OpenEye OEToolkits 2.0.7CCOC(=O)c1cn[nH]c1C(F)(F)F

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InChI

InChI 1.03InChI=1S/C7H7F3N2O2/c1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3H,2H2,1H3,(H,11,12)

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InChIKey

InChI 1.03VYXIHSAEOXPAEY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
OpenEye OEToolkits 2.0.7ethyl 5-(trifluoromethyl)-1~{H}-pyrazole-4-carboxylate

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PDB entries

Showing all 5 items

PDB-5qyf:
PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry F02a

PDB-7ipt:
PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment F02 from the F2X-Entry library

PDB-9hzh:
Protein kinase CK2 catalytic subunit alpha (CSNK2A1 gene product) in complex with F2X-Entry screen fragment F02 and CX-4945 (Silmitasertib)

PDB-9q8c:
Protein kinase CK2 catalytic subunit alpha' (CSNK2A2 gene product) in complex with F2X-Entry screen fragment F02

PDB-9rq7:
Fragment screening of FosAKP, cryo structure in complex with fragment F2X-entry F02

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