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- ChemComp-3GK: N-[3-(2H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3GK
NameName: N-[3-(2H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-4-carboxamide

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Chemical information

Composition
Formula: C16H10F3N7O / Number of atoms: 37 / Formula weight: 373.292 / Formal charge: 0
Others

4ua7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3GK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UA7
History
Create componentAug 15, 2014
Modify descriptorSep 5, 2014
Initial releaseJun 24, 2015
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / 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)c1cc(c2ncnc2c1)C(=O)Nc3cccc(c3)c4nnnn4
CACTVS 3.385FC(F)(F)c1cc2[nH]cnc2c(c1)C(=O)Nc3cccc(c3)c4n[nH]nn4
OpenEye OEToolkits 1.9.2c1cc(cc(c1)NC(=O)c2cc(cc3c2nc[nH]3)C(F)(F)F)c4n[nH]nn4

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1cc2[nH]cnc2c(c1)C(=O)Nc3cccc(c3)c4n[nH]nn4
OpenEye OEToolkits 1.9.2c1cc(cc(c1)NC(=O)c2cc(cc3c2nc[nH]3)C(F)(F)F)c4n[nH]nn4

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InChI

InChI 1.03InChI=1S/C16H10F3N7O/c17-16(18,19)9-5-11(13-12(6-9)20-7-21-13)15(27)22-10-3-1-2-8(4-10)14-23-25-26-24-14/h1-7H,(H,20,21)(H,22,27)(H,23,24,25,26)

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InChIKey

InChI 1.03MQJFWUUNKXRFOL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-(2H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
OpenEye OEToolkits 1.9.2N-[3-(2H-1,2,3,4-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-4-carboxamide

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PDB entries

Showing all 4 items

PDB-4ua7:
CTX-M-14 Class A Beta-Lactamase in Complex with a Non-Covalent Inhibitor at Sub-Angstrom Resolution

PDB-4uaa:
CTX-M-14 Class A Beta-Lactamase in Complex with a Non-Covalent Inhibitor at Sub-Angstrom Resolution

PDB-6bt6:
CTX-M-14 S237A Beta-Lactamase in Complex with a Non-Covalent Tetrazole Inhibitor

PDB-6bu3:
CTX-M-27 Beta-Lactamase in Complex with a Non-Covalent Tetrazole Inhibitor

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