BioLiP

PDB

BioLiP

PDB CCD ID:

A1JA6

Number of entries in BioLiP:

Chemical formula:

C32 H45 Cl2 N5 O

InChI:

InChI=1S/C32H45Cl2N5O/c1-24(40)35-21-25-3-9-37(10-4-25)22-26-15-27(17-28(16-26)29-18-30(33)20-31(34)19-29)23-38-11-13-39(14-12-38)32-5-7-36(2)8-6-32/h15-20,25,32H,3-14,21-23H2,1-2H3,(H,35,40)

InChIKey:

CZHJIRYUHXUOHG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)NCC1CCN(CC1)Cc2cc(cc(c2)c3cc(cc(c3)Cl)Cl)CN4CCN(CC4)C5CCN(CC5)C
CACTVS 3.385	CN1CCC(CC1)N2CCN(CC2)Cc3cc(CN4CCC(CC4)CNC(C)=O)cc(c3)c5cc(Cl)cc(Cl)c5

Name:

~{N}-[[1-[[3-[3,5-bis(chloranyl)phenyl]-5-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]methyl]piperidin-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).