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- ChemComp-R6Z: 3-(1H-tetrazol-5-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluorom... -

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Basic information

EntryDatabase: PDB chemical components / ID: R6Z
NameName: 3-(1H-tetrazol-5-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide

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Chemical information

Composition
Formula: C16H10F3N9O / Number of atoms: 39 / Formula weight: 401.306 / Formal charge: 0
Others

6oof

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R6Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OOF
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 12.01C(=O)(c1cc(C(F)(F)F)cc(c1)c2nnnn2)Nc3cccc(c3)c4nnnn4
CACTVS 3.385FC(F)(F)c1cc(cc(c1)c2[nH]nnn2)C(=O)Nc3cccc(c3)c4[nH]nnn4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=O)c2cc(cc(c2)C(F)(F)F)c3[nH]nnn3)c4[nH]nnn4

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1cc(cc(c1)c2[nH]nnn2)C(=O)Nc3cccc(c3)c4[nH]nnn4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=O)c2cc(cc(c2)C(F)(F)F)c3[nH]nnn3)c4[nH]nnn4

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InChI

InChI 1.03InChI=1S/C16H10F3N9O/c17-16(18,19)11-5-9(14-23-27-28-24-14)4-10(6-11)15(29)20-12-3-1-2-8(7-12)13-21-25-26-22-13/h1-7H,(H,20,29)(H,21,22,25,26)(H,23,24,27,28)

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InChIKey

InChI 1.03JWIBBWSLVMIVLC-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-6ooe:
CTX-M-27 Beta Lactamase with Compound 20

PDB-6oof:
CTX-M-14 Beta Lactamase with Compound 20

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