AGG

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Summary

Name:TIROFIBAN
Synonyms:N-(BUTYLSULFONYL)-O-[4-(4-PIPERIDINYL)BUTYL]-L-TYROSINE
Formula:C22 H36 N2 O5 S
Formal charge:0
Molecular weight:440.597 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-(butylsulfonyl)-O-(4-piperidin-4-ylbutyl)-L-tyrosine
OpenEye OEToolkits1.5.0(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(NC(C(=O)O)Cc2ccc(OCCCCC1CCNCC1)cc2)CCCC
SMILES_CANONICALCACTVS3.341CCCC[S](=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
SMILESCACTVS3.341CCCC[S](=O)(=O)N[CH](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCS(=O)(=O)N[C@@H](Cc1ccc(cc1)OCCCCC2CCNCC2)C(=O)O
SMILESOpenEye OEToolkits1.5.0CCCCS(=O)(=O)NC(Cc1ccc(cc1)OCCCCC2CCNCC2)C(=O)O
InChIInChI1.03InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyInChI1.03COKMIXFXJJXBQG-NRFANRHFSA-N
171588
PDB entries from 2020-11-25