AJN

Ajmalicine

Created:	2014-10-15
Last modified:	2021-03-13

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1 entries where AJN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	4
Bond Count	54
Aromatic Bond Count	10

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Chemical Component Summary
Name	Ajmalicine
Synonyms	methyl (19alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₂₁ H₂₄ N₂ O₃
Molecular Weight	352.427
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)C4=COC(C5CN3CCc1c(nc2ccccc12)C3CC45)C
SMILES	CACTVS	3.385	COC(=O)C1=CO[CH](C)[CH]2CN3CCc4c([nH]c5ccccc45)[CH]3C[CH]12
SMILES	OpenEye OEToolkits	1.9.2	CC1C2CN3CCc4c5ccccc5[nH]c4C3CC2C(=CO1)C(=O)OC
Canonical SMILES	CACTVS	3.385	COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Canonical SMILES	OpenEye OEToolkits	1.9.2	C[C@H]1[C@H]2CN3CCc4c5ccccc5[nH]c4[C@@H]3C[C@@H]2C(=CO1)C(=O)OC
InChI	InChI	1.03	InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
InChIKey	InChI	1.03	GRTOGORTSDXSFK-XJTZBENFSA-N

Drug Info: DrugBank

DrugBank ID	DB15949
Name	Raubasine
Groups	experimental
Synonyms	Hydrosarpan Circolene Raubasine Ajmalicin delta-Yohimbine
Categories	Alkaloids Cardiovascular Agents Heterocyclic Compounds, Fused-Ring Indole Alkaloids Indoles Indolizidines Indolizines Vasodilating Agents
CAS number	483-04-5

Drug Targets

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

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