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BioLiP

PDB CCD ID: 5PE
Number of entries in BioLiP: 1
Chemical formula: C16 H16 N2 O3 S
InChI: InChI=1S/C16H16N2O3S/c1-21-14-8-11(5-6-13(14)19)16-18(15(20)10-22-16)9-12-4-2-3-7-17-12/h2-8,16,19H,9-10H2,1H3/t16-/m1/s1
InChIKey: HHJAKBZAUFYRBJ-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2N(Cc1ncccc1)C(SC2)c3ccc(O)c(OC)c3
CACTVS 3.385COc1cc(ccc1O)[C@H]2SCC(=O)N2Cc3ccccn3
OpenEye OEToolkits 1.7.6COc1cc(ccc1O)C2N(C(=O)CS2)Cc3ccccn3
OpenEye OEToolkits 1.7.6COc1cc(ccc1O)[C@@H]2N(C(=O)CS2)Cc3ccccn3
CACTVS 3.385COc1cc(ccc1O)[CH]2SCC(=O)N2Cc3ccccn3
Name:(2R)-2-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-4-one
ZINC: ZINC000263620510
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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