BioLiP

PDB

BioLiP

PDB CCD ID:

NR6

Number of entries in BioLiP:

Chemical formula:

C18 H22 Cl2 N2 O3

InChI:

InChI=1S/C18H22Cl2N2O3/c19-11-16(23)21-12-13-5-9-22(10-6-13)17(24)18(7-8-18)25-15-3-1-14(20)2-4-15/h1-4,13H,5-12H2,(H,21,23)

InChIKey:

QXDWNDTZFISQJX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CC2)Oc3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7	c1cc(ccc1OC2(CC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl

Name:

2-chloranyl-N-[[1-[1-(4-chloranylphenoxy)cyclopropyl]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).