SME

METHIONINE SULFOXIDE

Created:	1999-07-08
Last modified:	2024-09-27

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5 entries where SME is found as a standalone ligand43 entries where SME is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	21
Chiral Atom Count	2
Bond Count	20
Aromatic Bond Count	0

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Chemical Component Summary
Name	METHIONINE SULFOXIDE
Systematic Name (OpenEye OEToolkits)	(2S)-2-amino-4-[(R)-methylsulfinyl]butanoic acid
Formula	C₅ H₁₁ N O₃ S
Molecular Weight	165.211
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(N)CCS(=O)C
SMILES	CACTVS	3.341	C[S](=O)CC[CH](N)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CS(=O)CCC(C(=O)O)N
Canonical SMILES	CACTVS	3.341	C[S@@](=O)CC[C@H](N)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[S@@](=O)CC[C@@H](C(=O)O)N
InChI	InChI	1.03	InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1
InChIKey	InChI	1.03	QEFRNWWLZKMPFJ-ZXPFJRLXSA-N

Drug Info: DrugBank

DrugBank ID	DB02235
Name	L-methionine (R)-S-oxide
Groups	experimental
Synonyms	Methionine Sulfoxide L-methionine (R)-S-oxide
Categories	Amino Acids Amino Acids, Neutral Amino Acids, Peptides, and Proteins Amino Acids, Sulfur Sulfur Compounds
CAS number	62697-73-8

Drug Targets

Name	Target Sequence	Pharmacological Action
Catalase	MEHQKTTPHATGSTRQNGAPAVSDRQSLTVGSEGPIVLHDTHLLETHQHF...	unknown
Protease	MRKKKKVFLSVLSAAAILSTVALSNPSAGGARNFDLDFKGIQTTTDAKGF...	unknown
Amyloid beta A4 protein	MLPGLALLLLAAWTARALEVPTDGNAGLLAEPQIAMFCGRLNMHMNVQNG...	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