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- ChemComp-7SQ: 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-1,2,3-triazole -

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Basic information

EntryDatabase: PDB chemical components / ID: 7SQ
NameName: 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-1,2,3-triazole

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Chemical information

Composition
Formula: C9H5ClF3N3 / Number of atoms: 21 / Formula weight: 247.604 / Formal charge: 0
Others

7pjr

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7SQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PJR
History
Create componentAug 24, 2021
Initial releaseSep 7, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385FC(F)(F)c1cc(ccc1Cl)n2ccnn2
OpenEye OEToolkits 2.0.7c1cc(c(cc1n2ccnn2)C(F)(F)F)Cl

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1cc(ccc1Cl)n2ccnn2
OpenEye OEToolkits 2.0.7c1cc(c(cc1n2ccnn2)C(F)(F)F)Cl

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InChI

InChI 1.03InChI=1S/C9H5ClF3N3/c10-8-2-1-6(16-4-3-14-15-16)5-7(8)9(11,12)13/h1-5H

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InChIKey

InChI 1.03SYIRPQOOLRXDHA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7pjr:
Notum_ARUK3000438

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