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BioLiP

PDB CCD ID: TUQ
Number of entries in BioLiP: 1
Chemical formula: C20 H24 Cl N5 O2
InChI: InChI=1S/C20H24ClN5O2/c1-12-16(13(2)26(3)25-12)11-19-23-24-20(28-19)17-10-14(21)4-5-18(17)27-15-6-8-22-9-7-15/h4-5,10,15,22H,6-9,11H2,1-3H3
InChIKey: AYWNZLSZEHOECC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nc(C)c(Cc2oc(nn2)c3cc(Cl)ccc3OC4CCNCC4)c1C
OpenEye OEToolkits 1.7.6Cc1c(c(n(n1)C)C)Cc2nnc(o2)c3cc(ccc3OC4CCNCC4)Cl
Name:4-(4-chloro-2-{5-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl}phenoxy)piperidine
ChEMBL: CHEMBL3770219
ZINC: ZINC000584905762
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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