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Summary Geometry Related PDB entries

8LX

Summary

Name:	(5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methyl-amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
Synonyms:	Lobeglitazone
Formula:	C24 H24 N4 O5 S
Formal charge:	0
Formula weight:	480.536 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	(5~{S})-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methyl-amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H24N4O5S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,29,30)/t20-/m0/s1
InChIKey	InChI	1.03	CHHXEZSCHQVSRE-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Oc2cc(ncn2)N(C)CCOc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)cc1
SMILES	CACTVS	3.385	COc1ccc(Oc2cc(ncn2)N(C)CCOc3ccc(C[CH]4SC(=O)NC4=O)cc3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN(CCOc1ccc(cc1)C[C@H]2C(=O)NC(=O)S2)c3cc(ncn3)Oc4ccc(cc4)OC
SMILES	OpenEye OEToolkits	2.0.6	CN(CCOc1ccc(cc1)CC2C(=O)NC(=O)S2)c3cc(ncn3)Oc4ccc(cc4)OC

222624

PDB entries from 2024-07-17

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