BioLiP

PDB

BioLiP

PDB CCD ID:

GFV

Number of entries in BioLiP:

Chemical formula:

C19 H20 N2 O4 S

InChI:

InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)/t12-,17-/m0/s1

InChIKey:

OXVFDZYQLGRLCD-SJCJKPOMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(c1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3)O
CACTVS 3.385	C[C@H](O)c1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1
CACTVS 3.385	C[CH](O)c1ccc(CCOc2ccc(C[CH]3SC(=O)NC3=O)cc2)nc1
ACDLabs 12.01	C(Oc2ccc(CC1C(NC(=O)S1)=O)cc2)Cc3ncc(C(C)O)cc3
OpenEye OEToolkits 2.0.6	C[C@@H](c1ccc(nc1)CCOc2ccc(cc2)C[C@H]3C(=O)NC(=O)S3)O

Name:

Hydroxy Pioglitazone (M-IV);
(5S)-5-{[4-(2-{5-[(1S)-1-hydroxyethyl]pyridin-2-yl}ethoxy)phenyl]methyl}-1,3-thiazolidine-2,4-dione

ZINC:

ZINC000006713967

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).