TI1

[2(R,S)-2-SULFANYLHEPTANOYL]-PHE-ALA

Created: 1999-07-08
Last modified:  2011-06-04

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count3
Bond Count54
Aromatic Bond Count6
2D diagram of TI1
Toggle HydrogenToggle Labels

Chemical Component Summary

Name[2(R,S)-2-SULFANYLHEPTANOYL]-PHE-ALA
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-sulfanylheptanoyl]amino]propanoyl]amino]propanoic acid
FormulaC19 H28 N2 O4 S
Molecular Weight380.502
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(NC(=O)C(NC(=O)C(S)CCCCC)Cc1ccccc1)C
SMILESCACTVS3.341CCCCC[CH](S)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](C)C(O)=O
SMILESOpenEye OEToolkits1.5.0CCCCCC(C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)O)S
Canonical SMILESCACTVS3.341 CCCCC[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCC[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)S
InChIInChI1.03 InChI=1S/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,16-/m0/s1
InChIKeyInChI1.03 GOIYKVXXGCPHQU-BPUTZDHNSA-N

Drug Info: DrugBank

DrugBank IDDB02597 
Name[2(R,S)-2-Sulfanylheptanoyl]-Phe-Ala
Groups experimental
Synonyms[2(R,S)-2-Sulfanylheptanoyl]-Phe-Ala

Drug Targets

NameTarget SequencePharmacological ActionActions
ThermolysinMKMKMKLASFGLAAGLAAQVFLPYNALASTEHVTWNQQFQTPQFISGDLL...unknown
ThermolysinMKRKMKMKLVRFGLAAGLAAQVFFLPYNALASTEHVTWNQQFQTPQFISG...unknown
NeprilysinMGKSESQMDITDINTPKPKKKQRWTPLEISLSVLVLLLTIIAVTMIALYA...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 5289469