PS4

N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide

Created:	2009-04-15
Last modified:	2011-06-04

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1 entries where PS4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	2
Bond Count	62
Aromatic Bond Count	12

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Chemical Component Summary
Name	N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide
Systematic Name (OpenEye OEToolkits)	N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonyl-benzamide
Formula	C₂₃ H₂₈ Cl N₃ O₄ S
Molecular Weight	478.004
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N1CCCC1CNC(=O)c2cccc(c2)S(=O)(=O)C)CC(N)Cc3cccc(Cl)c3
SMILES	CACTVS	3.341	C[S](=O)(=O)c1cccc(c1)C(=O)NC[CH]2CCCN2C(=O)C[CH](N)Cc3cccc(Cl)c3
SMILES	OpenEye OEToolkits	1.5.0	CS(=O)(=O)c1cccc(c1)C(=O)NCC2CCCN2C(=O)CC(Cc3cccc(c3)Cl)N
Canonical SMILES	CACTVS	3.341	C[S](=O)(=O)c1cccc(c1)C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc3cccc(Cl)c3
Canonical SMILES	OpenEye OEToolkits	1.5.0	CS(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]2CCCN2C(=O)C[C@@H](Cc3cccc(c3)Cl)N
InChI	InChI	1.03	InChI=1S/C23H28ClN3O4S/c1-32(30,31)21-9-3-6-17(13-21)23(29)26-15-20-8-4-10-27(20)22(28)14-19(25)12-16-5-2-7-18(24)11-16/h2-3,5-7,9,11,13,19-20H,4,8,10,12,14-15,25H2,1H3,(H,26,29)/t19-,20+/m1/s1
InChIKey	InChI	1.03	QRGBOABBMKYMLG-UXHICEINSA-N

Drug Info: DrugBank

DrugBank ID	DB08429
Name	N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide
Groups	experimental
Synonyms	N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Dipeptidyl peptidase 4	MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLK...	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