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Summary Geometry Related PDB entries

Z2T

Summary

Name:	(1S)-1,5-anhydro-1-(3-chloro-2-hydroxy-5-methoxyphenyl)-D-glucitol
Formula:	C13 H17 Cl O7
Formal charge:	0
Formula weight:	320.723 Da
Component type:	D-saccharide

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-1,5-anhydro-1-(3-chloro-2-hydroxy-5-methoxyphenyl)-D-glucitol
OpenEye OEToolkits	1.7.0	(2S,3R,4R,5S,6R)-2-(3-chloro-2-hydroxy-5-methoxy-phenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(OC)cc(c1O)C2OC(CO)C(O)C(O)C2O
SMILES_CANONICAL	CACTVS	3.370	COc1cc(Cl)c(O)c(c1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
SMILES	CACTVS	3.370	COc1cc(Cl)c(O)c(c1)[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	COc1cc(c(c(c1)Cl)O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
SMILES	OpenEye OEToolkits	1.7.0	COc1cc(c(c(c1)Cl)O)C2C(C(C(C(O2)CO)O)O)O
InChI	InChI	1.03	InChI=1S/C13H17ClO7/c1-20-5-2-6(9(16)7(14)3-5)13-12(19)11(18)10(17)8(4-15)21-13/h2-3,8,10-13,15-19H,4H2,1H3/t8-,10-,11+,12-,13+/m1/s1
InChIKey	InChI	1.03	MBLREHINSXJTTD-ZMHPAJMFSA-N

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