BioLiP

PDB

BioLiP

PDB CCD ID:

MU9

Number of entries in BioLiP:

Chemical formula:

C21 H27 Cl2 F2 N3 O2

InChI:

InChI=1S/C21H27Cl2F2N3O2/c22-13-18(29)26-14-15-5-11-28(12-6-15)19(30)20(7-9-21(24,25)10-8-20)27-17-3-1-16(23)2-4-17/h1-4,15,27H,5-14H2,(H,26,29)

InChIKey:

AOPFDRODIHTGFS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1NC2(CCC(CC2)(F)F)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl
CACTVS 3.385	FC1(F)CCC(CC1)(Nc2ccc(Cl)cc2)C(=O)N3CCC(CC3)CNC(=O)CCl

Name:

2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]-4,4-bis(fluoranyl)cyclohexyl]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).