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- ChemComp-Y9A: ~{N}-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1~{H}-1,2,3,4-te... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y9A
NameName: ~{N}-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1~{H}-1,2,3,4-tetrazol-5-amine

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Chemical information

Composition
Formula: C16H17N5O / Number of atoms: 39 / Formula weight: 295.339 / Formal charge: 0
Others

7lot

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y9A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LOT
History
Create componentFeb 11, 2021
Modify synonymsFeb 14, 2021
Initial releaseFeb 24, 2021
External linksUniChem / ChemSpider / 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 3.385Cc1ccc(COc2cccc(CNc3[nH]nnn3)c2)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)COc2cccc(c2)CNc3[nH]nnn3

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(COc2cccc(CNc3[nH]nnn3)c2)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)COc2cccc(c2)CNc3[nH]nnn3

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InChI

InChI 1.03InChI=1S/C16H17N5O/c1-12-5-7-13(8-6-12)11-22-15-4-2-3-14(9-15)10-17-16-18-20-21-19-16/h2-9H,10-11H2,1H3,(H2,17,18,19,20,21)

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InChIKey

InChI 1.03HREJSYOOKBBZAB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7lot:
Human PPAR Gamma LBD in Complex with Tetrazole Compound N-{3-[(4-methylbenzyl)oxy]benzyl}-2H-tetrazol-5-amine.

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