BioLiP

PDB

BioLiP

PDB CCD ID:

RGZ

Number of entries in BioLiP:

Chemical formula:

C18 H19 N3 O3 S

InChI:

InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/t15-/m1/s1

InChIKey:

YASAKCUCGLMORW-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CN(CCOc1ccc(C[CH]2SC(=O)NC2=O)cc1)c3ccccn3
ACDLabs 12.01	O=C1NC(=O)SC1Cc3ccc(OCCN(c2ncccc2)C)cc3
OpenEye OEToolkits 1.7.2	CN(CCOc1ccc(cc1)C[C@@H]2C(=O)NC(=O)S2)c3ccccn3
CACTVS 3.370	CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c3ccccn3
OpenEye OEToolkits 1.7.2	CN(CCOc1ccc(cc1)CC2C(=O)NC(=O)S2)c3ccccn3

Name:

(R)-ROSIGLITAZONE

ChEMBL:

CHEMBL333304

ZINC:

ZINC000000968330

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).