0A9

methyl L-phenylalaninate

Created:	2007-11-09
Last modified:	2024-09-27

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4 entries where 0A9 is found as a standalone ligand3 entries where 0A9 is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	1
Bond Count	26
Aromatic Bond Count	6

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Chemical Component Summary
Name	methyl L-phenylalaninate
Systematic Name (OpenEye OEToolkits)	methyl (2S)-2-azanyl-3-phenyl-propanoate
Formula	C₁₀ H₁₃ N O₂
Molecular Weight	179.216
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)C(N)Cc1ccccc1
SMILES	CACTVS	3.370	COC(=O)[CH](N)Cc1ccccc1
SMILES	OpenEye OEToolkits	1.7.0	COC(=O)C(Cc1ccccc1)N
Canonical SMILES	CACTVS	3.370	COC(=O)[C@@H](N)Cc1ccccc1
Canonical SMILES	OpenEye OEToolkits	1.7.0	COC(=O)[C@H](Cc1ccccc1)N
InChI	InChI	1.03	InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1
InChIKey	InChI	1.03	VSDUZFOSJDMAFZ-VIFPVBQESA-N

Drug Info: DrugBank

DrugBank ID	DB06838
Name	methyl L-phenylalaninate
Groups	experimental
Synonyms	Phenylalanine methyl ester (S)-phenylalanine methyl ester methyl L-phenylalaninate Methyl 3-phenyl-L-alaninate
Categories	Amino Acids Amino Acids, Aromatic Amino Acids, Cyclic Amino Acids, Peptides, and Proteins
CAS number	2577-90-4

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Fimbrial protein	MNTLQKGFTLIELMIVIAIVGILAAVALPAYQDYTARAQVSEAILLAEGQ...	unknown
Prothrombin	MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEE...	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