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Summary Geometry Related PDB entries

A1J0D

Summary

Name:	p-Methoxyphenyl 3-O-p-toluensulfonyl-beta-D- galactopyranoside
Synonyms:	[(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)-3,5-bis(oxidanyl)oxan-4-yl] 4-methylbenzenesulfonate
Formula:	C20 H24 O9 S
Formal charge:	0
Formula weight:	440.464 Da
Component type:	D-saccharide

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methoxyphenoxy)-3,5-bis(oxidanyl)oxan-4-yl] 4-methylbenzenesulfonate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H24O9S/c1-12-3-9-15(10-4-12)30(24,25)29-19-17(22)16(11-21)28-20(18(19)23)27-14-7-5-13(26-2)6-8-14/h3-10,16-23H,11H2,1-2H3/t16-,17+,18-,19+,20-/m1/s1
InChIKey	InChI	1.06	YFEDZNMUBHKJAL-UJMXGEILSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[S](=O)(=O)c3ccc(C)cc3)[C@H]2O)cc1
SMILES	CACTVS	3.385	COc1ccc(O[CH]2O[CH](CO)[CH](O)[CH](O[S](=O)(=O)c3ccc(C)cc3)[CH]2O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)S(=O)(=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)Oc3ccc(cc3)OC)CO)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)S(=O)(=O)OC2C(C(OC(C2O)Oc3ccc(cc3)OC)CO)O

260320

PDB entries from 2026-09-30

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