I38

N-(3-MERCAPTOPROPANOYL)-D-ALANINE

Created:2007-06-22
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count22
Chiral Atom Count1
Bond Count21
Aromatic Bond Count0
2D diagram of I38

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Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-(3-MERCAPTOPROPANOYL)-D-ALANINE
Systematic Name (OpenEye OEToolkits)(2R)-2-(3-sulfanylpropanoylamino)propanoic acid
FormulaC6 H11 N O3 S
Molecular Weight177.221
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NC(C(=O)O)C)CCS
SMILESCACTVS3.341C[CH](NC(=O)CCS)C(O)=O
SMILESOpenEye OEToolkits1.5.0CC(C(=O)O)NC(=O)CCS
Canonical SMILESCACTVS3.341 C[C@@H](NC(=O)CCS)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@H](C(=O)O)NC(=O)CCS
InChIInChI1.03 InChI=1S/C6H11NO3S/c1-4(6(9)10)7-5(8)2-3-11/h4,11H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1
InChIKeyInChI1.03 JIAFOCJABIEPNM-SCSAIBSYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB07939 
NameN-(3-MERCAPTOPROPANOYL)-D-ALANINE
Groups experimental
SynonymsN-(3-MERCAPTOPROPANOYL)-D-ALANINE

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Metallo-beta-lactamase L1MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADH...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 16750083