BioLiP

PDB

BioLiP

PDB CCD ID:

NF9

Number of entries in BioLiP:

Chemical formula:

C21 H29 Cl2 N3 O3

InChI:

InChI=1S/C21H29Cl2N3O3/c22-15-19(27)24-10-5-16-6-11-26(12-7-16)20(28)21(8-13-29-14-9-21)25-18-3-1-17(23)2-4-18/h1-4,16,25H,5-15H2,(H,24,27)

InChIKey:

CERKFXQSEPXGMS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ClCC(=O)NCCC1CCN(CC1)C(=O)C2(CCOCC2)Nc3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7	c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC(CC3)CCNC(=O)CCl)Cl

Name:

2-chloranyl-N-[2-[1-[4-[(4-chlorophenyl)amino]oxan-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).