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- ChemComp-9V4: 2-methylsulfonyl-N-(1-methyl-1,2,3,4-tetrazol-5-yl)-4-(trifluorom... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9V4
NameName: 2-methylsulfonyl-N-(1-methyl-1,2,3,4-tetrazol-5-yl)-4-(trifluoromethyl)benzamide

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Chemical information

Composition
Formula: C11H10F3N5O3S / Number of atoms: 33 / Formula weight: 349.289 / Formal charge: 0
Others

7x5x

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9V4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7X5X
History
Create componentMar 14, 2022
Initial releaseJun 1, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cn1nnnc1NC(=O)c2ccc(cc2[S](C)(=O)=O)C(F)(F)F
OpenEye OEToolkits 2.0.7Cn1c(nnn1)NC(=O)c2ccc(cc2S(=O)(=O)C)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cn1nnnc1NC(=O)c2ccc(cc2[S](C)(=O)=O)C(F)(F)F
OpenEye OEToolkits 2.0.7Cn1c(nnn1)NC(=O)c2ccc(cc2S(=O)(=O)C)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C11H10F3N5O3S/c1-19-10(16-17-18-19)15-9(20)7-4-3-6(11(12,13)14)5-8(7)23(2,21)22/h3-5H,1-2H3,(H,15,16,18,20)

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InChIKey

InChI 1.03XOZLZZGMRLKTTP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7x5x:
Crystal structure of AtHPPD-YH20533 complex

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