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

2D diagram of AJN

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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	Circolene Hydrosarpan Ajmalicin delta-Yohimbine Raubasine
Categories	Alkaloids Cardiovascular Agents Heterocyclic Compounds, Fused-Ring Indole Alkaloids Indoles Indolizidines Indolizines Vasodilating Agents
CAS number	483-04-5

Related Resource References

Resource Name	Reference
Pharos	CHEMBL123325
PubChem	441975
ChEMBL	CHEMBL123325
ChEBI	CHEBI:2524
CCDC/CSD	TOYVEK

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.