TD2

3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside

Created:	2015-03-11
Last modified:	2016-04-27

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8 entries where TD2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	75
Chiral Atom Count	10
Bond Count	80
Aromatic Bond Count	22

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Chemical Component Summary
Name	3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside
Systematic Name (OpenEye OEToolkits)	(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
Formula	C₂₈ H₃₀ F₂ N₆ O₈ S
Molecular Weight	648.635
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C3(C(C(n1cc(nn1)c2cc(ccc2)F)C(O)C(CO)O3)O)SC4C(C(C(C(O4)CO)O)n6cc(c5cc(F)ccc5)nn6)O
SMILES	CACTVS	3.385	OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cccc(F)c4)[CH](O)[CH]([CH]1O)n5cc(nn5)c6cccc(F)c6
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)F)c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)n5cc(nn5)c6cccc(c6)F)O)CO)O
Canonical SMILES	CACTVS	3.385	OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cccc(F)c4)[C@H](O)[C@H]([C@H]1O)n5cc(nn5)c6cccc(F)c6
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)n5cc(nn5)c6cccc(c6)F)O)CO)O
InChI	InChI	1.03	InChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
InChIKey	InChI	1.03	YGIDGBAHDZEYMT-MQFIMZJJSA-N

Drug Info: DrugBank

DrugBank ID	DB12895
Name	Olitigaltin
Groups	investigational
Description	Olitigaltin has been investigated for the treatment of Idiopathic Pulmonary Fibrosis.
Synonyms	Bis-(3-deoxy-3-(4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl)-B-D-galactopyranosyl) sulfane Olitigaltin
Categories	Carbohydrates Galactosides Glycosides Sulfur Compounds Thioglycosides
CAS number	1450824-22-2

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Galectin-3	MADNFSLHDALSGSGNPNPQGWPGAWGNQPAGAGGYPGASYPGAYPGQAP...	unknown	inhibitor

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