TPI

4-CARBAMOYL-4-{[6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBONYL]-AMINO}-BUTYRIC ACID

Created:1999-08-24
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count1
Bond Count47
Aromatic Bond Count11
2D diagram of TPI

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Chemical Component Summary

Name4-CARBAMOYL-4-{[6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBONYL]-AMINO}-BUTYRIC ACID
Systematic Name (OpenEye OEToolkits)(4S)-5-amino-4-[[6-(difluoro-phosphono-methyl)naphthalen-2-yl]carbonylamino]-5-oxo-pentanoic acid
FormulaC17 H17 F2 N2 O7 P
Molecular Weight430.297
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(N)C(NC(=O)c1ccc2c(c1)ccc(c2)C(F)(F)P(=O)(O)O)CCC(=O)O
SMILESCACTVS3.341NC(=O)[CH](CCC(O)=O)NC(=O)c1ccc2cc(ccc2c1)C(F)(F)[P](O)(O)=O
SMILESOpenEye OEToolkits1.5.0c1cc(cc2c1cc(cc2)C(F)(F)P(=O)(O)O)C(=O)NC(CCC(=O)O)C(=O)N
Canonical SMILESCACTVS3.341 NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc2cc(ccc2c1)C(F)(F)[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(cc2c1cc(cc2)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N
InChIInChI1.03 InChI=1S/C17H17F2N2O7P/c18-17(19,29(26,27)28)12-4-3-9-7-11(2-1-10(9)8-12)16(25)21-13(15(20)24)5-6-14(22)23/h1-4,7-8,13H,5-6H2,(H2,20,24)(H,21,25)(H,22,23)(H2,26,27,28)/t13-/m0/s1
InChIKeyInChI1.03 OWWCIKSGGKYNHT-ZDUSSCGKSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB03714 
Name4-Carbamoyl-4-{[6-(Difluoro-Phosphono-Methyl)-Naphthalene-2-Carbonyl]-Amino}-Butyric Acid
Groups experimental
Synonyms4-Carbamoyl-4-{[6-(Difluoro-Phosphono-Methyl)-Naphthalene-2-Carbonyl]-Amino}-Butyric Acid

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Tyrosine-protein phosphatase non-receptor type 1MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVS...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 444695