332

(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

Created:	2008-09-26
Last modified:	2011-06-04

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1 entries where 332 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	1
Bond Count	45
Aromatic Bond Count	11

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Chemical Component Summary
Name	(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
Systematic Name (OpenEye OEToolkits)	(3R)-3-(1,2,3,4-tetrahydroisoquinolin-7-yloxymethyl)-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
Formula	C₁₇ H₁₉ N₃ O₂ S
Molecular Weight	329.417
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N1=C(N)c4sccc4OCC1COc2cc3c(cc2)CCNC3
SMILES	CACTVS	3.341	NC1=N[CH](COc2ccc3CCNCc3c2)COc4ccsc14
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1OCC3COc4ccsc4C(=N3)N)CNCC2
Canonical SMILES	CACTVS	3.341	NC1=N[C@H](COc2ccc3CCNCc3c2)COc4ccsc14
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1OC[C@@H]3COc4ccsc4C(=N3)N)CNCC2
InChI	InChI	1.03	InChI=1S/C17H19N3O2S/c18-17-16-15(4-6-23-16)22-10-13(20-17)9-21-14-2-1-11-3-5-19-8-12(11)7-14/h1-2,4,6-7,13,19H,3,5,8-10H2,(H2,18,20)/t13-/m1/s1
InChIKey	InChI	1.03	UDFXWCLBONUMNA-CYBMUJFWSA-N

Drug Info: DrugBank

DrugBank ID	DB07007
Name	(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
Groups	experimental
Synonyms	(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

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