3C0

N-methyl scopolamine

Created:	2014-07-23
Last modified:	2020-06-05

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4 entries where 3C0 is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	47
Chiral Atom Count	5
Bond Count	50
Aromatic Bond Count	6

2D diagram of 3C0

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Chemical Component Summary
Name	N-methyl scopolamine
Synonyms	(1R,2R,4S,5S,7s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₁₈ H₂₄ N O₄
Molecular Weight	318.387
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC1CC2[N+](C(C1)C3OC23)(C)C)C(c4ccccc4)CO
SMILES	CACTVS	3.385	C[N+]1(C)[CH]2CC(C[CH]1[CH]3O[CH]23)OC(=O)[CH](CO)c4ccccc4
SMILES	OpenEye OEToolkits	1.9.2	C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)c4ccccc4)C
Canonical SMILES	CACTVS	3.385	C[N+]1(C)[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4
Canonical SMILES	OpenEye OEToolkits	1.9.2	C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4)C
InChI	InChI	1.03	InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1
InChIKey	InChI	1.03	LZCOQTDXKCNBEE-IKIFYQGPSA-N

Drug Info: DrugBank

DrugBank ID	DB11315
Name	Methscopolamine
Groups	approved
Description	Methscopolamine is a quaternary ammonium derivative of scopolamine and antagonist at muscarininc (mACh) receptors. Methscopolamine bromide is the most common form of the active ingredient in oral pharmaceutical products. The oral tablets are used as an adjunct therapy for the treatment of peptic ulcer and is shown to be effective in decreasing the rate of recurrence of peptic ulcers as well as preventing complications.
Synonyms	Methscopolamine nitrate Methscopolamine Methylscopolamine
Brand Names	Dehistine AlleRx-D DryMax RespiVent Dosepack DF Dallergy PSE Dallergy Allergy DN PE AlleRx Dose Pack Re Drylex AlleRx Dose Pack PE VisRx Dose Pack Dallergy PE Duradryl Rescon DriHist SR Allergy DN II Vaso Dose Pack Dallergy PE SYRUP Ryneze Liquid AlleRx Dose Pack DF
Categories	Agents producing tachycardia Alimentary Tract and Metabolism Alkaloids Anticholinergic Agents Autonomic Agents Aza Compounds Azabicyclo Compounds Belladonna Alkaloids, Semisynthetic, Quaternary Ammonium Compounds Belladonna and Derivatives, Plain Drugs for Functional Gastrointestinal Disorders Muscarinic Antagonists Mydriatics and Cycloplegics Ophthalmologicals Parasympatholytics Peripheral Nervous System Agents Scopolamine Derivatives Sensory Organs Synthetic Anticholinergics, Quaternary Ammonium Compounds Tropanes
ATC-Code	A03CB01 S01FA03 A03BB03
CAS number	13265-10-6

Related Resource References

Resource Name	Reference
CCDC/CSD	DUTNIP10, KEYWEQ, XACNAQ

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.