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- ChemComp-P27: {[2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-(3,4-DIFLUOROPHENYL)PROPANE-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: P27
NameName: {[2-(1H-1,2,3-benzotriazol-1-yl)-2-(3,4-difluorophenyl)propane-1,3-diyl]bis[4,1-phenylene(difluoromethylene)]}bis(phosphonic acid)

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Chemical information

Composition
Formula: C29H23F6N3O6P2 / Number of atoms: 69 / Formula weight: 685.447 / Formal charge: 0
Others

1q6m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P27 / Model coordinates PDB-ID: 1Q6M
History
Create componentAug 19, 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(c2ccc(F)c(F)c2)(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)c5ccc(F)c(F)c5)cc1
OpenEye OEToolkits 1.5.0c1ccc2c(c1)nnn2C(Cc3ccc(cc3)C(F)(F)P(=O)(O)O)(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)c5ccc(c(c5)F)F

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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)c5ccc(F)c(F)c5)cc1
OpenEye OEToolkits 1.5.0c1ccc2c(c1)nnn2C(Cc3ccc(cc3)C(F)(F)P(=O)(O)O)(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)c5ccc(c(c5)F)F

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InChI

InChI 1.03InChI=1S/C29H23F6N3O6P2/c30-23-14-13-22(15-24(23)31)27(38-26-4-2-1-3-25(26)36-37-38,16-18-5-9-20(10-6-18)28(32,33)45(39,40)41)17-19-7-11-21(12-8-19)29(34,35)46(42,43)44/h1-15H,16-17H2,(H2,39,40,41)(H2,42,43,44)

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InChIKey

InChI 1.03BTAGTGWPDROBMG-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1q6m:
THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 3

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