BioLiP

PDB

BioLiP

PDB CCD ID:

YCJ

Number of entries in BioLiP:

Chemical formula:

C25 H26 N2 O2

InChI:

InChI=1S/C25H26N2O2/c1-19-7-8-22(21-9-13-26-14-10-21)23(17-19)24(28)27-15-11-25(29,12-16-27)18-20-5-3-2-4-6-20/h2-10,13-14,17,29H,11-12,15-16,18H2,1H3

InChIKey:

SUPCEIFGZKXNGG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(c2ccncc2)c(c1)C(=O)N3CCC(O)(CC3)Cc4ccccc4
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1)C(=O)N2CCC(CC2)(Cc3ccccc3)O)c4ccncc4

Name:

(5-methyl-2-pyridin-4-yl-phenyl)-[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]methanone

ChEMBL:

CHEMBL5276973

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).