TI3

[(2S)-2-SULFANYL-3-PHENYLPROPANOYL]-GLY-(5-PHENYLPROLINE)

Created: 1999-07-08
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count3
Bond Count55
Aromatic Bond Count12
2D diagram of TI3
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Chemical Component Summary

Name[(2S)-2-SULFANYL-3-PHENYLPROPANOYL]-GLY-(5-PHENYLPROLINE)
SynonymsRB106
Systematic Name (OpenEye OEToolkits)(2S,5R)-5-phenyl-1-[2-[[(2S)-3-phenyl-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid
FormulaC22 H24 N2 O4 S
Molecular Weight412.502
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(N2C(C(=O)O)CCC2c1ccccc1)CNC(=O)C(S)Cc3ccccc3
SMILESCACTVS3.341OC(=O)[CH]1CC[CH](N1C(=O)CNC(=O)[CH](S)Cc2ccccc2)c3ccccc3
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)CC(C(=O)NCC(=O)N2C(CCC2C(=O)O)c3ccccc3)S
Canonical SMILESCACTVS3.341 OC(=O)[C@@H]1CC[C@@H](N1C(=O)CNC(=O)[C@@H](S)Cc2ccccc2)c3ccccc3
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc(cc1)C[C@@H](C(=O)NCC(=O)N2[C@H](CC[C@H]2C(=O)O)c3ccccc3)S
InChIInChI1.03 InChI=1S/C22H24N2O4S/c25-20(14-23-21(26)19(29)13-15-7-3-1-4-8-15)24-17(11-12-18(24)22(27)28)16-9-5-2-6-10-16/h1-10,17-19,29H,11-14H2,(H,23,26)(H,27,28)/t17-,18+,19+/m1/s1
InChIKeyInChI1.03 ZWDQTNWLXALTOV-QYZOEREBSA-N

Drug Info: DrugBank

DrugBank IDDB02669 
NameRB106
Groups experimental
SynonymsRB106

Drug Targets

NameTarget SequencePharmacological ActionActions
ThermolysinMKMKMKLASFGLAAGLAAQVFLPYNALASTEHVTWNQQFQTPQFISGDLL...unknown
ThermolysinMKRKMKMKLVRFGLAAGLAAQVFFLPYNALASTEHVTWNQQFQTPQFISG...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 448087
ChEMBL CHEMBL419499