BioLiP

PDB

BioLiP

PDB CCD ID:

O3O

Number of entries in BioLiP:

Chemical formula:

C21 H30 Cl2 N4 O2

InChI:

InChI=1S/C21H30Cl2N4O2/c22-15-19(28)25-10-5-16-6-13-27(14-7-16)20(29)21(8-11-24-12-9-21)26-18-3-1-17(23)2-4-18/h1-4,16,24,26H,5-15H2,(H,25,28)

InChIKey:

WTZAOHLMAJAECI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1NC2(CCNCC2)C(=O)N3CCC(CC3)CCNC(=O)CCl)Cl
CACTVS 3.385	ClCC(=O)NCCC1CCN(CC1)C(=O)C2(CCNCC2)Nc3ccc(Cl)cc3

Name:

2-chloranyl-~{N}-[2-[1-[4-[(4-chlorophenyl)amino]piperidin-4-yl]carbonylpiperidin-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).