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BioLiP

PDB CCD ID: DLR
Number of entries in BioLiP: 1
Chemical formula: C17 H15 N3 O S
InChI: InChI=1S/C17H15N3OS/c21-16-11-22-17(20(16)10-12-4-2-1-3-5-12)13-6-7-15-14(8-13)9-18-19-15/h1-9,17H,10-11H2,(H,18,19)/t17-/m1/s1
InChIKey: UIFSOMZAJQOGHJ-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CN2C(SCC2=O)c3ccc4c(c3)cn[nH]4
CACTVS 3.385O=C1CS[CH](N1Cc2ccccc2)c3ccc4[nH]ncc4c3
ACDLabs 12.01O=C2N(Cc1ccccc1)C(SC2)c4ccc3nncc3c4
OpenEye OEToolkits 1.7.6c1ccc(cc1)CN2[C@H](SCC2=O)c3ccc4c(c3)cn[nH]4
CACTVS 3.385O=C1CS[C@@H](N1Cc2ccccc2)c3ccc4[nH]ncc4c3
Name:(2R)-3-benzyl-2-(1H-indazol-5-yl)-1,3-thiazolidin-4-one
ZINC: ZINC000263621091
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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