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BioLiP

PDB CCD ID: RGZ
Number of entries in BioLiP: 3
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:
SoftwareSMILES
CACTVS 3.370CN(CCOc1ccc(C[CH]2SC(=O)NC2=O)cc1)c3ccccn3
ACDLabs 12.01O=C1NC(=O)SC1Cc3ccc(OCCN(c2ncccc2)C)cc3
OpenEye OEToolkits 1.7.2CN(CCOc1ccc(cc1)C[C@@H]2C(=O)NC(=O)S2)c3ccccn3
CACTVS 3.370CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c3ccccn3
OpenEye OEToolkits 1.7.2CN(CCOc1ccc(cc1)CC2C(=O)NC(=O)S2)c3ccccn3
Name:(R)-ROSIGLITAZONE
ChEMBL: CHEMBL333304
ZINC: ZINC000000968330
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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