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- ChemComp-ITK: [3-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]phenyl]methylphosphonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: ITK
NameName: [3-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]phenyl]methylphosphonic acid

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Chemical information

Composition
Formula: C16H16N3O3P / Number of atoms: 39 / Formula weight: 329.29 / Formal charge: 0
Others

7yha

Type: non-polymer / PDB classification: HETAIN / Three letter code: ITK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7YHA
History
Create componentJul 14, 2022
Initial releaseJun 7, 2023
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(cc1)c2cn(nn2)c3cccc(C[P](O)(O)=O)c3
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)c2cn(nn2)c3cccc(c3)CP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1)c2cn(nn2)c3cccc(C[P](O)(O)=O)c3
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)c2cn(nn2)c3cccc(c3)CP(=O)(O)O

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InChI

InChI 1.06InChI=1S/C16H16N3O3P/c1-12-5-7-14(8-6-12)16-10-19(18-17-16)15-4-2-3-13(9-15)11-23(20,21)22/h2-10H,11H2,1H3,(H2,20,21,22)

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InChIKey

InChI 1.06ANRCQAAGSXXUMA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7yha:
Crystal structure of IMP-1 MBL in complex with (3-(4-(p-tolyl)-1H-1,2,3-triazol-1-yl)benzyl)phosphonic acid

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