P32

4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile

Created:	2008-05-09
Last modified:	2011-06-04

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7 entries where P32 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	1
Bond Count	43
Aromatic Bond Count	6

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Chemical Component Summary
Name	4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile
Systematic Name (OpenEye OEToolkits)	4-[(2S)-3-(tert-butylamino)-2-hydroxy-propoxy]-3H-indole-2-carbonitrile
Formula	C₁₆ H₂₁ N₃ O₂
Molecular Weight	287.357
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#CC2=Nc1cccc(OCC(O)CNC(C)(C)C)c1C2
SMILES	CACTVS	3.341	CC(C)(C)NC[CH](O)COc1cccc2N=C(Cc12)C#N
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(C)NCC(COc1cccc2c1CC(=N2)C#N)O
Canonical SMILES	CACTVS	3.341	CC(C)(C)NC[C@H](O)COc1cccc2N=C(Cc12)C#N
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)(C)NC[C@@H](COc1cccc2c1CC(=N2)C#N)O
InChI	InChI	1.03	InChI=1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-6,12,18,20H,7,9-10H2,1-3H3/t12-/m0/s1
InChIKey	InChI	1.03	CQEFAUFOQSCRMZ-LBPRGKRZSA-N

Drug Info: DrugBank

DrugBank ID	DB08347
Name	4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile
Groups	experimental
Synonyms	4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Beta-1 adrenergic receptor	MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESP...	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