I38

N-(3-MERCAPTOPROPANOYL)-D-ALANINE

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

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1 entries where I38 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	22
Chiral Atom Count	1
Bond Count	21
Aromatic Bond Count	0

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Chemical Component Summary
Name	N-(3-MERCAPTOPROPANOYL)-D-ALANINE
Systematic Name (OpenEye OEToolkits)	(2R)-2-(3-sulfanylpropanoylamino)propanoic acid
Formula	C₆ H₁₁ N O₃ S
Molecular Weight	177.221
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(C(=O)O)C)CCS
SMILES	CACTVS	3.341	C[CH](NC(=O)CCS)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC(C(=O)O)NC(=O)CCS
Canonical SMILES	CACTVS	3.341	C[C@@H](NC(=O)CCS)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@H](C(=O)O)NC(=O)CCS
InChI	InChI	1.03	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
InChIKey	InChI	1.03	JIAFOCJABIEPNM-SCSAIBSYSA-N

Drug Info: DrugBank

DrugBank ID	DB07939
Name	N-(3-MERCAPTOPROPANOYL)-D-ALANINE
Groups	experimental
Synonyms	N-(3-MERCAPTOPROPANOYL)-D-ALANINE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Metallo-beta-lactamase L1	MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADH...	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