BioLiP

PDB

BioLiP

PDB CCD ID:

KEI

Number of entries in BioLiP:

Chemical formula:

C24 H35 Cl N2 O2

InChI:

InChI=1S/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29)/t18-,19+,20-,24-

InChIKey:

HSQAARMBHJCUOK-BZNJPFPYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCCCNCCCc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3
OpenEye OEToolkits 2.0.7	c1cc(c(cc1CCCNCCCO)C(=O)NCC23CC4CC(C2)CC(C4)C3)Cl
ACDLabs 12.01	OCCCNCCCc1cc(c(Cl)cc1)C(=O)NCC12CC3CC(C1)CC(C2)C3

Name:

N-{[(3s,5s,7s)-adamantan-1-yl]methyl}-2-chloro-5-{3-[(3-hydroxypropyl)amino]propyl}benzamide

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).