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BioLiP

PDB CCD ID: WJU
Number of entries in BioLiP: 1
Chemical formula: C22 H19 Cl N4 O2
InChI: InChI=1S/C22H19ClN4O2/c23-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21-25-26-22(28)29-21)20(24-17)27-11-5-2-6-12-27/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,26,28)
InChIKey: KKPOBHHCNGNCLR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc2nc(N3CCCCC3)c(C4=NNC(=O)O4)c(c5ccccc5)c2c1
ACDLabs 12.01O=C1NN=C(O1)c1c(nc2ccc(Cl)cc2c1c1ccccc1)N1CCCCC1
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c3cc(ccc3nc(c2C4=NNC(=O)O4)N5CCCCC5)Cl
Name:(5M)-5-[6-chloro-4-phenyl-2-(piperidin-1-yl)quinolin-3-yl]-1,3,4-oxadiazol-2(3H)-one
ChEMBL: CHEMBL3889982
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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