SEQ2FUN

BioLiP

PDB CCD ID: 4PI
Number of entries in BioLiP: 2
Chemical formula: C20 H23 N O
InChI: InChI=1S/C20H23NO/c1-16-7-9-19(10-8-16)20(22)21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3
InChIKey: DVOLWKZEIDCCES-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		Cc1ccc(cc1)C(=O)N2CCC(CC2)Cc3ccccc3
ACDLabs 10.04O=C(c1ccc(cc1)C)N3CCC(Cc2ccccc2)CC3
Name:N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE;
(4-BENZYLPIPERIDIN-1-YL)(P-TOLYL)METHANONE
ChEMBL: CHEMBL240530
DrugBank: DB07123
ZINC: ZINC000001295794
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).