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Summary Geometry Related PDB entries

GGE

Summary

Name:	(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
Formula:	C17 H20 O6
Formal charge:	0
Formula weight:	320.337 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
OpenEye OEToolkits	1.9.2	(1S,2R)-1-(3-methoxy-4-oxidanyl-phenyl)-2-(2-methoxyphenoxy)propane-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1ccccc1OC)C(CO)C(O)c2ccc(O)c(OC)c2
InChI	InChI	1.03	InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3/t16-,17+/m1/s1
InChIKey	InChI	1.03	PPZSOILKWHVNNS-SJORKVTESA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1O[C@H](CO)[C@@H](O)c2ccc(O)c(OC)c2
SMILES	CACTVS	3.385	COc1ccccc1O[CH](CO)[CH](O)c2ccc(O)c(OC)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	COc1ccccc1O[C@H](CO)[C@H](c2ccc(c(c2)OC)O)O
SMILES	OpenEye OEToolkits	1.9.2	COc1ccccc1OC(CO)C(c2ccc(c(c2)OC)O)O

222415

數據於2024-07-10公開中

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