BioLiP

PDB

BioLiP

PDB CCD ID:

H5R

Number of entries in BioLiP:

Chemical formula:

C21 H24 N2 O2 S

InChI:

InChI=1S/C21H24N2O2S/c1-24-15-3-5-19-17(11-15)21(26-13-14-7-9-22-10-8-14)18-12-16(25-2)4-6-20(18)23-19/h3-6,11-12,14,22H,7-10,13H2,1-2H3

InChIKey:

KSMWPFBVZBOUFS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2nc3ccc(OC)cc3c(SCC4CCNCC4)c2c1
OpenEye OEToolkits 2.0.7	COc1ccc2c(c1)c(c3cc(ccc3n2)OC)SCC4CCNCC4

Name:

2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine

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).