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- ChemComp-MZV: 3-(pyridin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: MZV
NameName: 3-(pyridin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide

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Chemical information

Composition
Formula: C20H13F3N6O / Number of atoms: 43 / Formula weight: 410.352 / Formal charge: 0
Others

6ook

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MZV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OOK
History
Create componentApr 24, 2019
Initial releaseJul 1, 2020
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

ACDLabs 12.01c3(cc(cc(C(Nc2cc(c1nnnn1)ccc2)=O)c3)C(F)(F)F)c4ncccc4
CACTVS 3.385FC(F)(F)c1cc(cc(c1)c2ccccn2)C(=O)Nc3cccc(c3)c4[nH]nnn4
OpenEye OEToolkits 2.0.7c1ccnc(c1)c2cc(cc(c2)C(F)(F)F)C(=O)Nc3cccc(c3)c4[nH]nnn4

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1cc(cc(c1)c2ccccn2)C(=O)Nc3cccc(c3)c4[nH]nnn4
OpenEye OEToolkits 2.0.7c1ccnc(c1)c2cc(cc(c2)C(F)(F)F)C(=O)Nc3cccc(c3)c4[nH]nnn4

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InChI

InChI 1.03InChI=1S/C20H13F3N6O/c21-20(22,23)15-9-13(17-6-1-2-7-24-17)8-14(10-15)19(30)25-16-5-3-4-12(11-16)18-26-28-29-27-18/h1-11H,(H,25,30)(H,26,27,28,29)

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InChIKey

InChI 1.03AFOAIUFQFZTYOF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(pyridin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide
OpenEye OEToolkits 2.0.73-pyridin-2-yl-~{N}-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide

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PDB entries

Showing all 1 items

PDB-6ook:
CTX-M-14 Beta Lactamase with Compound 3

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