342

(3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE

Created:	2007-02-07
Last modified:	2011-06-04

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1 entries where 342 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	2
Bond Count	55
Aromatic Bond Count	18

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Chemical Component Summary
Name	(3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE
Systematic Name (OpenEye OEToolkits)	(1R,3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)piperidine
Formula	C₂₂ H₂₃ N₃ O₃
Molecular Weight	377.436
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O1c2ccc(cc2OC1)CN5CCCC(Oc4ccc(n3ccnc3)cc4)C5
SMILES	CACTVS	3.341	C1C[CH](CN(C1)Cc2ccc3OCOc3c2)Oc4ccc(cc4)n5ccnc5
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1n2ccnc2)OC3CCCN(C3)Cc4ccc5c(c4)OCO5
Canonical SMILES	CACTVS	3.341	C1C[C@@H](CN(C1)Cc2ccc3OCOc3c2)Oc4ccc(cc4)n5ccnc5
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1n2ccnc2)O[C@H]3CCC[N@@](C3)Cc4ccc5c(c4)OCO5
InChI	InChI	1.03	InChI=1S/C22H23N3O3/c1-2-20(28-19-6-4-18(5-7-19)25-11-9-23-15-25)14-24(10-1)13-17-3-8-21-22(12-17)27-16-26-21/h3-9,11-12,15,20H,1-2,10,13-14,16H2/t20-/m0/s1
InChIKey	InChI	1.03	HHOPJGKEAIIIDF-FQEVSTJZSA-N

Drug Info: DrugBank

DrugBank ID	DB07011
Name	(3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE
Groups	experimental
Synonyms	(3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Nitric oxide synthase, inducible	MACPWKFLFKTKFHQYAMNGEKDINNNVEKAPCATSSPVTQDDLQYHNLS...	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