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- ChemComp-04R: [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 04R
NameName: [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid

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Chemical information

Composition
Formula: C10H11F3N2O2 / Number of atoms: 28 / Formula weight: 248.202 / Formal charge: 0
Others

3o6g

Type: peptide linking / PDB classification: ATOMP / Three letter code: 04R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3O6G
History
Create componentAug 1, 2012
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01FC(F)(F)c1nn(c2c1CCCC2)CC(=O)O
CACTVS 3.370OC(=O)Cn1nc(c2CCCCc12)C(F)(F)F
OpenEye OEToolkits 1.7.6C1CCc2c(c(nn2CC(=O)O)C(F)(F)F)C1

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SMILES CANONICAL

CACTVS 3.370OC(=O)Cn1nc(c2CCCCc12)C(F)(F)F
OpenEye OEToolkits 1.7.6C1CCc2c(c(nn2CC(=O)O)C(F)(F)F)C1

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InChI

InChI 1.03InChI=1S/C10H11F3N2O2/c11-10(12,13)9-6-3-1-2-4-7(6)15(14-9)5-8(16)17/h1-5H2,(H,16,17)

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InChIKey

InChI 1.03NOFFCWXIBYKMBU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid
OpenEye OEToolkits 1.7.62-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanoic acid

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PDB entries

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PDB-5rup:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000004976927

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