BioLiP

PDB

BioLiP

PDB CCD ID:

NG9

Number of entries in BioLiP:

Chemical formula:

C24 H35 Cl2 N3 O3

InChI:

InChI=1S/C24H35Cl2N3O3/c1-22(2)15-24(16-23(3,4)32-22,28-19-7-5-18(26)6-8-19)21(31)29-11-9-17(10-12-29)14-27-20(30)13-25/h5-8,17,28H,9-16H2,1-4H3,(H,27,30)

InChIKey:

OGBRCEYKNZIXFY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)CC(CC(C)(C)O1)(Nc2ccc(Cl)cc2)C(=O)N3CCC(CC3)CNC(=O)CCl
OpenEye OEToolkits 2.0.7	CC1(CC(CC(O1)(C)C)(C(=O)N2CCC(CC2)CNC(=O)CCl)Nc3ccc(cc3)Cl)C

Name:

2-chloranyl-N-[[1-[4-[(4-chlorophenyl)amino]-2,2,6,6-tetramethyl-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).