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BioLiP

PDB CCD ID: 1AO
Number of entries in BioLiP: 1
Chemical formula: C21 H20 N6 O S
InChI: InChI=1S/C21H20N6OS/c28-20(24-16-6-2-4-8-19(16)26-11-9-22-10-12-26)17-14-29-21(25-17)27-18-7-3-1-5-15(18)13-23-27/h1-8,13-14,22H,9-12H2,(H,24,28)
InChIKey: WQIZBWOPEUALCL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O=C(Nc1ccccc1N2CCNCC2)c3csc(n3)n4ncc5ccccc45
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cnn2c3nc(cs3)C(=O)Nc4ccccc4N5CCNCC5
ACDLabs 12.01O=C(c1nc(sc1)n3ncc2ccccc23)Nc5ccccc5N4CCNCC4
Name:2-(1H-indazol-1-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
ChEMBL: CHEMBL2381246
ZINC: ZINC000095920915
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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