OIR

N-(3-PHENYL-2-SULFANYLPROPANOYL)PHENYLALANYLALANINE

Created:	2003-11-07
Last modified:	2011-06-04

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	3
Bond Count	53
Aromatic Bond Count	12

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Chemical Component Summary
Name	N-(3-PHENYL-2-SULFANYLPROPANOYL)PHENYLALANYLALANINE
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[(2S)-3-phenyl-2-[[(2R)-3-phenyl-2-sulfanyl-propanoyl]amino]propanoyl]amino]propanoic acid
Formula	C₂₁ H₂₄ N₂ O₄ S
Molecular Weight	400.491
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NC(=O)C(NC(=O)C(S)Cc1ccccc1)Cc2ccccc2)C
SMILES	CACTVS	3.341	C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](S)Cc2ccccc2)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC(C(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc2ccccc2)S
Canonical SMILES	CACTVS	3.341	C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](S)Cc2ccccc2)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccccc2)S
InChI	InChI	1.03	InChI=1S/C21H24N2O4S/c1-14(21(26)27)22-19(24)17(12-15-8-4-2-5-9-15)23-20(25)18(28)13-16-10-6-3-7-11-16/h2-11,14,17-18,28H,12-13H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t14-,17-,18+/m0/s1
InChIKey	InChI	1.03	CNILVMARPONFBX-JCGIZDLHSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB02558
Name	N-(3-Phenyl-2-Sulfanylpropanoyl)Phenylalanylalanine
Groups	experimental
Synonyms	N-(3-Phenyl-2-Sulfanylpropanoyl)Phenylalanylalanine

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Neprilysin	MGKSESQMDITDINTPKPKKKQRWTPLEISLSVLVLLLTIIAVTMIALYA...	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