AD7

octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside

Created:	2008-01-04
Last modified:	2020-06-05

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2 entries where AD7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	9
Bond Count	69
Aromatic Bond Count	0

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Chemical Component Summary
Name	octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside
Synonyms	2-deoxy-Fuc-3-amino-Gal-H-antigen disaccharide; amino-deoxy-acceptor
Systematic Name (OpenEye OEToolkits)	(2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxy-oxan-3-yl]oxy-2-methyl-oxane-3,4-diol
Formula	C₂₀ H₃₉ N O₈
Molecular Weight	421.526
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(CCCCCCCC)C2OC(C(O)C(N)C2OC1OC(C)C(O)C(O)C1)CO
SMILES	CACTVS	3.341	CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](N)[CH]1O[CH]2C[CH](O)[CH](O)[CH](C)O2
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCOC1C(C(C(C(O1)CO)O)N)OC2CC(C(C(O2)C)O)O
Canonical SMILES	CACTVS	3.341	CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)N)O[C@H]2C[C@@H]([C@@H]([C@@H](O2)C)O)O
InChI	InChI	1.03	InChI=1S/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1
InChIKey	InChI	1.03	GHTLMVRROQXELT-HTYYFBMYSA-N

Drug Info: DrugBank

DrugBank ID	DB07341
Name	octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside
Groups	experimental
Synonyms	octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Histo-blood group ABO system transferase	MAEVLRTLAGKPKCHALRPMILFLIMLVLVLFGYGVLSPRSLMPGSLERG...	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