BioLiP

PDB

BioLiP

PDB CCD ID:

N0L

Number of entries in BioLiP:

Chemical formula:

C22 H31 Cl2 N3 O3

InChI:

InChI=1S/C22H31Cl2N3O3/c23-16-20(28)25-11-1-2-17-7-12-27(13-8-17)21(29)22(9-14-30-15-10-22)26-19-5-3-18(24)4-6-19/h3-6,17,26H,1-2,7-16H2,(H,25,28)

InChIKey:

YDOPFLYDYZIKJH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC(CC3)CCCNC(=O)CCl)Cl
CACTVS 3.385	ClCC(=O)NCCCC1CCN(CC1)C(=O)C2(CCOCC2)Nc3ccc(Cl)cc3

Name:

2-chloranyl-N-[3-[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]propyl]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).