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Summary Geometry Related PDB entries

L3R

Summary

Name:	(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methyl-phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms:	Canagliflozin
Formula:	C24 H25 F O5 S
Formal charge:	0
Formula weight:	444.516 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methyl-phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1
InChIKey	InChI	1.06	XTNGUQKDFGDXSJ-ZXGKGEBGSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1Cc2sc(cc2)c3ccc(F)cc3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O
SMILES	CACTVS	3.385	Cc1ccc(cc1Cc2sc(cc2)c3ccc(F)cc3)[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1Cc2ccc(s2)c3ccc(cc3)F)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1Cc2ccc(s2)c3ccc(cc3)F)C4C(C(C(C(O4)CO)O)O)O

222415

數據於2024-07-10公開中

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