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BioLiP

PDB CCD ID: TR3
Number of entries in BioLiP: 2
Chemical formula: C20 H22 N4 O S
InChI: InChI=1S/C20H22N4OS/c1-26-20-17-8-7-15(22-19(25)14-9-11-21-12-10-14)13-18(17)24(23-20)16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3,(H,22,25)
InChIKey: DHDKYDLNUPJXFQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CSc1c2ccc(cc2n(n1)c3ccccc3)NC(=O)C4CCNCC4
ACDLabs 12.01O=C(Nc1ccc2c(c1)n(nc2SC)c3ccccc3)C4CCNCC4
CACTVS 3.370CSc1nn(c2ccccc2)c3cc(NC(=O)C4CCNCC4)ccc13
Name:N-[3-(methylsulfanyl)-1-phenyl-1H-indazol-6-yl]piperidine-4-carboxamide
ChEMBL: CHEMBL1236391
ZINC: ZINC000058638372
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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