9XW

~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide

Created:	2017-07-28
Last modified:	2018-01-17

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1 entries where 9XW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	10

2D diagram of 9XW

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Chemical Component Summary
Name	~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide
Formula	C₁₉ H₂₆ N₄ O₄ S
Molecular Weight	406.499
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc(N2CCOCC2)c3sc(NC(=O)N4CCC(C)(O)CC4)nc13
SMILES	OpenEye OEToolkits	2.0.6	CC1(CCN(CC1)C(=O)Nc2nc3c(ccc(c3s2)N4CCOCC4)OC)O
Canonical SMILES	CACTVS	3.385	COc1ccc(N2CCOCC2)c3sc(NC(=O)N4CCC(C)(O)CC4)nc13
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC1(CCN(CC1)C(=O)Nc2nc3c(ccc(c3s2)N4CCOCC4)OC)O
InChI	InChI	1.03	InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)
InChIKey	InChI	1.03	XNBRWUQWSKXMPW-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB12203
Name	Tozadenant
Groups	investigational
Description	Tozadenant has been investigated for the basic science of Cocaine Dependence.
Synonyms	Tozadenant
Categories	Heterocyclic Compounds, Fused-Ring Thiazoles
CAS number	870070-55-6

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2105747
PubChem	11618368
ChEMBL	CHEMBL2105747

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.