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- ChemComp-VKL: 3-[3,4-bis(fluoranyl)phenyl]-5-methyl-1$l^{4},4,5$l^{4},7-tetraza... -

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Basic information

EntryDatabase: PDB chemical components / ID: VKL
NameName: 3-[3,4-bis(fluoranyl)phenyl]-5-methyl-1$l^{4},4,5$l^{4},7-tetrazabicyclo[4.3.0]nona-1(6),2,4-triene

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Chemical information

Composition
Formula: C12H12F2N4 / Number of atoms: 30 / Formula weight: 250.247 / Formal charge: 2
Others

6s9z

Type: non-polymer / PDB classification: HETAIN / Three letter code: VKL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S9Z
History
Create componentMar 9, 2023
Initial releaseMay 24, 2023
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[n+]1nc(c[n+]2CCNc12)c3ccc(F)c(F)c3
OpenEye OEToolkits 2.0.7C[n+]1c2[n+](cc(n1)c3ccc(c(c3)F)F)CCN2

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SMILES CANONICAL

CACTVS 3.385C[n+]1nc(c[n+]2CCNc12)c3ccc(F)c(F)c3
OpenEye OEToolkits 2.0.7C[n+]1c2[n+](cc(n1)c3ccc(c(c3)F)F)CCN2

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InChI

InChI 1.06InChI=1S/C12H11F2N4/c1-17-12-15-4-5-18(12)7-11(16-17)8-2-3-9(13)10(14)6-8/h2-3,6-7H,4-5H2,1H3/q+1/p+1

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InChIKey

InChI 1.06LPONEBABNALWCF-UHFFFAOYSA-O

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PDB entries

Showing all 1 items

PDB-6s9z:
Expression tag modified N-terminus of human Carbonic Anhydrase II covalently linked to fragment

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