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BioLiP

PDB CCD ID: 8WC
Number of entries in BioLiP: 1
Chemical formula: C25 H25 N3 O
InChI: InChI=1S/C25H25N3O/c1-18-2-6-22(7-3-18)25-24(21-8-4-19(15-26)5-9-21)14-23(16-28-25)29-17-20-10-12-27-13-11-20/h2-9,14,16,20,27H,10-13,17H2,1H3
InChIKey: JQPWKVGXPWCDEE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)c2ncc(OCC3CCNCC3)cc2c4ccc(cc4)C#N
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)c2c(cc(cn2)OCC3CCNCC3)c4ccc(cc4)C#N
Name:4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)pyridin-3-yl]benzenecarbonitrile
ChEMBL: CHEMBL3759201
ZINC: ZINC000653703179
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)(download the PDF file).
  • 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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