BioLiP

PDB

BioLiP

PDB CCD ID:

IPK

Number of entries in BioLiP:

Chemical formula:

C26 H26 N4 O S

InChI:

InChI=1S/C26H26N4OS/c31-25(30-14-11-20(12-15-30)16-19-4-2-1-3-5-19)22-8-6-21(7-9-22)18-32-26-28-23-10-13-27-17-24(23)29-26/h1-10,13,17,20H,11-12,14-16,18H2,(H,28,29)

InChIKey:

KFOSXSJIKYKUQH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc(cc1)CC2CCN(CC2)C(=O)c3ccc(cc3)CSc4[nH]c5cnccc5n4
CACTVS 3.352	O=C(N1CCC(CC1)Cc2ccccc2)c3ccc(CSc4[nH]c5cnccc5n4)cc3
ACDLabs 11.02	O=C(c1ccc(cc1)CSc3nc2ccncc2n3)N5CCC(Cc4ccccc4)CC5

Name:

2-({4-[(4-benzylpiperidin-1-yl)carbonyl]benzyl}sulfanyl)-3H-imidazo[4,5-c]pyridine

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).