BioLiP

PDB

BioLiP

PDB CCD ID:

MV3

Number of entries in BioLiP:

Chemical formula:

C21 H29 Cl2 N3 O2

InChI:

InChI=1S/C21H30ClN3O2/c1-16(26)23-15-17-9-13-25(14-10-17)20(27)21(11-3-2-4-12-21)24-19-7-5-18(22)6-8-19/h5-8,17,24H,2-4,9-15H2,1H3,(H,23,26)

InChIKey:

BTZWDQQUOMQBMB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1NC2(CCCCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl
CACTVS 3.385	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCCC2)Nc3ccc(Cl)cc3

Name:

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