BioLiP

PDB

BioLiP

PDB CCD ID:

O4I

Number of entries in BioLiP:

Chemical formula:

C18 H24 Cl2 N2 O3

InChI:

InChI=1S/C18H24Cl2N2O3/c1-18(2,25-15-5-3-14(20)4-6-15)17(24)22-9-7-13(8-10-22)12-21-16(23)11-19/h3-6,13H,7-12H2,1-2H3,(H,21,23)

InChIKey:

TYZFHNCWUHVJGN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC(CC2)CNC(=O)CCl
OpenEye OEToolkits 3.1.0.0	CC(C)(C(=O)N1CCC(CC1)CNC(=O)CCl)Oc2ccc(cc2)Cl

Name:

2-chloranyl-~{N}-[[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-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).