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- ChemComp-P3F: PHOSPHORIC ACID MONO-(5-HYDROXY-6-METHYL-4-{[2-(2-TRIFLUOROMETHYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: P3F
NameName: phosphoric acid mono-(5-hydroxy-6-methyl-4-{[2-(2-trifluoromethyl-benzoylamino)-acetyl]-hydrazonomethyl}-pyridin-3-ylmethyl)ester

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Chemical information

Composition
Formula: C18H18F3N4O7P / Number of atoms: 51 / Formula weight: 490.327 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: P3F
History
Create componentJan 31, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / 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)(F)c1ccccc1C(=O)NCC(=O)N/N=C/c2c(cnc(c2O)C)COP(=O)(O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=NNC(=O)CNC(=O)c2ccccc2C(F)(F)F)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NNC(=O)CNC(=O)c2ccccc2C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(\C=N\NC(=O)CNC(=O)c2ccccc2C(F)(F)F)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\NC(=O)CNC(=O)c2ccccc2C(F)(F)F)O

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InChI

InChI 1.03InChI=1S/C18H18F3N4O7P/c1-10-16(27)13(11(6-22-10)9-32-33(29,30)31)7-24-25-15(26)8-23-17(28)12-4-2-3-5-14(12)18(19,20)21/h2-7,27H,8-9H2,1H3,(H,23,28)(H,25,26)(H2,29,30,31)/b24-7+

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InChIKey

InChI 1.03MCLYFEQPXXDFPI-HCBMXOAHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{5-hydroxy-6-methyl-4-[(E)-{[({[2-(trifluoromethyl)phenyl]carbonyl}amino)acetyl]hydrazono}methyl]pyridin-3-yl}methyl dihydrogen phosphate (non-preferred name)
OpenEye OEToolkits 1.5.0[5-hydroxy-6-methyl-4-[(E)-[2-[[2-(trifluoromethyl)phenyl]carbonylamino]ethanoylhydrazinylidene]methyl]pyridin-3-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-2fq6:
Cystathionine beta-lyase (cbl) from escherichia coli in complex with n-hydrazinocarbonylmethyl-2-trifluoromethyl-benzamide

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