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BioLiP

PDB CCD ID: GH1
Number of entries in BioLiP: 1
Chemical formula: C19 H17 N O5 S
InChI: InChI=1S/C19H17NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-8,10,17H,9,11H2,1H3,(H,20,22,23)/t17-/m0/s1
InChIKey: YAUMOGALQJYOJQ-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(ccc(cc1)CC2C(NC(=O)S2)=O)OCC(c3cccc(OC)c3)=O
OpenEye OEToolkits 2.0.6COc1cccc(c1)C(=O)COc2ccc(cc2)CC3C(=O)NC(=O)S3
CACTVS 3.385COc1cccc(c1)C(=O)COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2
CACTVS 3.385COc1cccc(c1)C(=O)COc2ccc(C[CH]3SC(=O)NC3=O)cc2
Name:(5S)-5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
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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