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- ChemComp-335: [4-(2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 335
NameName: [4-(2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl)phenyl](difluoro)methylphosphonic acid

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Chemical information

Composition
Formula: C29H25F4N3O6P2 / Number of atoms: 69 / Formula weight: 649.466 / Formal charge: 0
Others

1q6j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 335 / Model coordinates PDB-ID: 1Q6J
History
Create componentAug 18, 2003
Modify descriptorJun 4, 2011
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

ACDLabs 10.04FC(F)(c1ccc(cc1)CC(c2ccccc2)(n4nnc3ccccc34)Cc5ccc(cc5)C(F)(F)P(=O)(O)O)P(=O)(O)O
CACTVS 3.341O[P](O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)(n3nnc4ccccc34)c5ccccc5)cc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)(Cc3ccc(cc3)C(F)(F)P(=O)(O)O)n4c5ccccc5nn4

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SMILES CANONICAL

CACTVS 3.341O[P](O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)(n3nnc4ccccc34)c5ccccc5)cc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)(Cc3ccc(cc3)C(F)(F)P(=O)(O)O)n4c5ccccc5nn4

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InChI

InChI 1.03InChI=1S/C29H25F4N3O6P2/c30-28(31,43(37,38)39)23-14-10-20(11-15-23)18-27(22-6-2-1-3-7-22,36-26-9-5-4-8-25(26)34-35-36)19-21-12-16-24(17-13-21)29(32,33)44(40,41)42/h1-17H,18-19H2,(H2,37,38,39)(H2,40,41,42)

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InChIKey

InChI 1.03WNNXXNZHCLRWMD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{[2-(1H-benzotriazol-1-yl)-2-phenylpropane-1,3-diyl]bis[benzene-4,1-diyl(difluoromethanediyl)]}bis(phosphonic acid)
OpenEye OEToolkits 1.5.0[[4-[2-(benzotriazol-1-yl)-3-[4-(difluoro-phosphono-methyl)phenyl]-2-phenyl-propyl]phenyl]-difluoro-methyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-1q6j:
THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 2

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