BioLiP

PDB

BioLiP

PDB CCD ID:

A1JA3

Number of entries in BioLiP:

Chemical formula:

C31 H37 Cl2 N5 O

InChI:

InChI=1S/C31H37Cl2N5O/c1-23(39)35-20-24-4-8-36(9-5-24)21-25-14-26(16-27(15-25)28-17-29(32)19-30(33)18-28)22-37-10-12-38(13-11-37)31-2-6-34-7-3-31/h2-3,6-7,14-19,24H,4-5,8-13,20-22H2,1H3,(H,35,39)

InChIKey:

SNVXMRYCRVZGRY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)NCC1CCN(CC1)Cc2cc(cc(c2)c3cc(cc(c3)Cl)Cl)CN4CCN(CC4)c5ccncc5
CACTVS 3.385	CC(=O)NCC1CCN(CC1)Cc2cc(CN3CCN(CC3)c4ccncc4)cc(c2)c5cc(Cl)cc(Cl)c5

Name:

~{N}-[[1-[[3-[3,5-bis(chloranyl)phenyl]-5-[(4-pyridin-4-ylpiperazin-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).