BioLiP

PDB

BioLiP

PDB CCD ID:

O49

Number of entries in BioLiP:

Chemical formula:

C20 H26 Cl2 N2 O4

InChI:

InChI=1S/C20H26Cl2N2O4/c21-13-18(25)23-14-15-5-9-24(10-6-15)19(26)20(7-11-27-12-8-20)28-17-3-1-16(22)2-4-17/h1-4,15H,5-14H2,(H,23,25)

InChIKey:

BBKOLFVAMCDXBL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCOCC2)Oc3ccc(Cl)cc3
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1OC2(CCOCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl

Name:

2-chloranyl-~{N}-[[1-[4-(4-chloranylphenoxy)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).