BioLiP

PDB

BioLiP

PDB CCD ID:

ODC

Number of entries in BioLiP:

Chemical formula:

C19 H26 Cl2 N2 O3

InChI:

InChI=1S/C19H26Cl2N2O3/c1-19(2,26-16-5-3-15(21)4-6-16)18(25)23-11-8-14(9-12-23)7-10-22-17(24)13-20/h3-6,14H,7-13H2,1-2H3,(H,22,24)

InChIKey:

HSPMLEKSWRTATK-UHFFFAOYSA-N

SMILES:

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

Name:

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