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BioLiP

PDB CCD ID: 5HJ
Number of entries in BioLiP: 1
Chemical formula: C13 H15 N O2 S
InChI: InChI=1S/C13H15NO2S/c1-16-11-6-2-9(3-7-11)13-14(10-4-5-10)12(15)8-17-13/h2-3,6-7,10,13H,4-5,8H2,1H3/t13-/m1/s1
InChIKey: LFCBYPLPSCPFNK-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1ccc(cc1)[C@@H]2N(C(=O)CS2)C3CC3
OpenEye OEToolkits 1.9.2COc1ccc(cc1)C2N(C(=O)CS2)C3CC3
CACTVS 3.385COc1ccc(cc1)[C@H]2SCC(=O)N2C3CC3
CACTVS 3.385COc1ccc(cc1)[CH]2SCC(=O)N2C3CC3
ACDLabs 12.01c3(C1N(C(=O)CS1)C2CC2)ccc(cc3)OC
Name:(2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
ZINC: ZINC000019926907
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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