CGT

CARBA-GLUCOTROPAEOLIN

Created:	2004-10-08
Last modified:	2020-06-05

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1 entries where CGT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	5
Bond Count	48
Aromatic Bond Count	6

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Chemical Component Summary
Name	CARBA-GLUCOTROPAEOLIN
Synonyms	(1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE
Systematic Name (OpenEye OEToolkits)	[[2-phenyl-1-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl-ethylidene]amino] hydrogen sulfate
Formula	C₁₅ H₂₁ N O₈ S₂
Molecular Weight	407.459
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(O)O\N=C(/SC1CC(C(O)C(O)C1O)CO)Cc2ccccc2
SMILES	CACTVS	3.341	OC[CH]1C[CH](SC(Cc2ccccc2)=NO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC(=NOS(=O)(=O)O)SC2CC(C(C(C2O)O)O)CO
Canonical SMILES	CACTVS	3.341	OC[C@H]1C[C@@H](S\C(Cc2ccccc2)=N/O[S](O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C/C(=N/OS(=O)(=O)O)/S[C@@H]2C[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO
InChI	InChI	1.03	InChI=1S/C15H21NO8S2/c17-8-10-7-11(14(19)15(20)13(10)18)25-12(16-24-26(21,22)23)6-9-4-2-1-3-5-9/h1-5,10-11,13-15,17-20H,6-8H2,(H,21,22,23)/b16-12-/t10-,11-,13-,14+,15+/m1/s1
InChIKey	InChI	1.03	LZDZCEOFJWRJIA-GGASBGQWSA-N

Drug Info: DrugBank

DrugBank ID	DB04659
Name	(1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE
Groups	experimental
Synonyms	(1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Lactase-phlorizin hydrolase	MELSWHVVFIALLSFSCWGSDWESDRNFISTAGPLTNDLLHNLSGLLGDQ...	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