BioLiP

PDB

BioLiP

PDB CCD ID:

MVO

Number of entries in BioLiP:

Chemical formula:

C20 H27 Cl2 N3 O3

InChI:

InChI=1S/C20H27Cl2N3O3/c21-13-18(26)23-14-15-5-9-25(10-6-15)19(27)20(7-11-28-12-8-20)24-17-3-1-16(22)2-4-17/h1-4,15,24H,5-14H2,(H,23,26)

InChIKey:

HNNWDZMOTDNJQF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl
CACTVS 3.385	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCOCC2)Nc3ccc(Cl)cc3

Name:

2-chloranyl-N-[[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide

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).