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Summary Geometry Related PDB entries

A1J0B

Summary

Name:	p-Methoxyphenyl 3-O-benzoyl-beta-D-galactopyranoside
Synonyms:	[(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)-3,5-bis(oxidanyl)oxan-4-yl] benzoate
Formula:	C20 H22 O8
Formal charge:	0
Formula weight:	390.384 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] benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H22O8/c1-25-13-7-9-14(10-8-13)26-20-17(23)18(16(22)15(11-21)27-20)28-19(24)12-5-3-2-4-6-12/h2-10,15-18,20-23H,11H2,1H3/t15-,16+,17-,18+,20-/m1/s1
InChIKey	InChI	1.06	FGXUIFHEXPFDSI-IHEQNBGGSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2O)cc1
SMILES	CACTVS	3.385	COc1ccc(O[CH]2O[CH](CO)[CH](O)[CH](OC(=O)c3ccccc3)[CH]2O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OC(=O)c3ccccc3)O
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)OC2C(C(C(C(O2)CO)O)OC(=O)c3ccccc3)O

260626

PDB entries from 2026-10-07

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