2S8

(2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid

Created: 2008-02-08
Last modified:  2011-06-04

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count1
Bond Count58
Aromatic Bond Count10
2D diagram of 2S8
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid
Systematic Name (OpenEye OEToolkits)(2S)-2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
FormulaC21 H30 N2 O4
Molecular Weight374.474
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(OC(C)(C)C)NCCCCCCC(c2c1ccccc1nc2)C(=O)O
SMILESCACTVS3.341CC(C)(C)OC(=O)NCCCCCC[CH](C(O)=O)c1c[nH]c2ccccc12
SMILESOpenEye OEToolkits1.5.0CC(C)(C)OC(=O)NCCCCCCC(c1c[nH]c2c1cccc2)C(=O)O
Canonical SMILESCACTVS3.341 CC(C)(C)OC(=O)NCCCCCC[C@H](C(O)=O)c1c[nH]c2ccccc12
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)(C)OC(=O)NCCCCCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O
InChIInChI1.03 InChI=1S/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/t16-/m0/s1
InChIKeyInChI1.03 AWVCKFLATUTBCX-INIZCTEOSA-N

Drug Info: DrugBank

DrugBank IDDB06982 
Name(2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid
Groups experimental
Synonyms(2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid

Drug Targets

NameTarget SequencePharmacological ActionActions
S-phase kinase-associated protein 1MPSIKLQSSDGEIFEVDVEIAKQSVTIKTMLEDLGMDDEGDDDPVPLPNV...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 24768548