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BioLiP

PDB CCD ID: 65R
Number of entries in BioLiP: 2
Chemical formula: C24 H28 N4 O2 S
InChI: InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
InChIKey: IMDMAPNWXDTADU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(cc(c1)OCCCC2CCNCC2)CC(=O)Nc3nc(cs3)c4ccncc4
ACDLabs 12.01c2c(OCCCC1CCNCC1)cccc2CC(=O)Nc3nc(cs3)c4ccncc4
CACTVS 3.385O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc3scc(n3)c4ccncc4
Name:2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide
ChEMBL: CHEMBL4251324
ZINC: ZINC000146306210
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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