CGB

CALYSTEGINE B2

Created:	2006-01-09
Last modified:	2020-06-05

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2 entries where CGB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	25
Chiral Atom Count	5
Bond Count	26
Aromatic Bond Count	0

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Chemical Component Summary
Name	CALYSTEGINE B2
Synonyms	(1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL
Systematic Name (OpenEye OEToolkits)	(1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
Formula	C₇ H₁₃ N O₄
Molecular Weight	175.182
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC12NC(CC1)C(O)C(O)C2O
SMILES	CACTVS	3.341	O[CH]1[CH](O)[CH](O)[C]2(O)CC[CH]1N2
SMILES	OpenEye OEToolkits	1.5.0	C1CC2(C(C(C(C1N2)O)O)O)O
Canonical SMILES	CACTVS	3.341	O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2
Canonical SMILES	OpenEye OEToolkits	1.5.0	C1C[C@]2([C@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)O
InChI	InChI	1.03	InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1
InChIKey	InChI	1.03	FXFBVZOJVHCEDO-IBISWUOJSA-N

Drug Info: DrugBank

DrugBank ID	DB04658
Name	Calystegine B2
Groups	experimental
Synonyms	Calystegine B(2) Calystegine B2
Categories	Alkaloids Aza Compounds Azabicyclo Compounds Glycoside Hydrolases, antagonists & inhibitors Tropanes
CAS number	127414-85-1

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Beta-glucosidase A	MNVKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDT...	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