DPS

3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-PROPIONIC ACID

Created:	1999-07-08
Last modified:	2011-06-04

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2 entries where DPS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	1
Bond Count	69
Aromatic Bond Count	22

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Chemical Component Summary
Name	3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-PROPIONIC ACID
Systematic Name (OpenEye OEToolkits)	(2S)-3-(1H-indol-3-yl)-2-[[4-(4-phenylpiperidin-1-yl)phenyl]sulfonylamino]propanoic acid
Formula	C₂₈ H₂₉ N₃ O₄ S
Molecular Weight	503.613
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NS(=O)(=O)c1ccc(cc1)N3CCC(c2ccccc2)CC3)Cc5c4ccccc4nc5
SMILES	CACTVS	3.341	OC(=O)[CH](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(cc3)N4CCC(CC4)c5ccccc5
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C2CCN(CC2)c3ccc(cc3)S(=O)(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O
Canonical SMILES	CACTVS	3.341	OC(=O)[C@H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(cc3)N4CCC(CC4)c5ccccc5
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C2CCN(CC2)c3ccc(cc3)S(=O)(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O
InChI	InChI	1.03	InChI=1S/C28H29N3O4S/c32-28(33)27(18-22-19-29-26-9-5-4-8-25(22)26)30-36(34,35)24-12-10-23(11-13-24)31-16-14-21(15-17-31)20-6-2-1-3-7-20/h1-13,19,21,27,29-30H,14-18H2,(H,32,33)/t27-/m0/s1
InChIKey	InChI	1.03	ULOTXPTWJAUGGE-MHZLTWQESA-N

Drug Info: DrugBank

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

DrugBank ID	DB02449
Name	3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid
Groups	experimental
Synonyms	3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid

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
Stromelysin-1	MKSLPILLLLCVAVCSAYPLDGAARGEDTSMNLVQKYLENYYDLKKDVKQ...	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