BioLiP

PDB

BioLiP

PDB CCD ID:

H7L

Number of entries in BioLiP:

Chemical formula:

C20 H22 N2 O3 S

InChI:

InChI=1S/C20H22N2O3S/c1-24-14-3-4-18-16(6-14)20(26-11-12-8-21-9-12)17-7-15(25-2)5-13(10-23)19(17)22-18/h3-7,12,21,23H,8-11H2,1-2H3

InChIKey:

LQGSUZHCPSEDRI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2nc3c(CO)cc(OC)cc3c(SCC4CNC4)c2c1
OpenEye OEToolkits 2.0.7	COc1ccc2c(c1)c(c3cc(cc(c3n2)CO)OC)SCC4CNC4

Name:

[9-(azetidin-3-ylmethylsulfanyl)-2,7-dimethoxy-acridin-4-yl]methanol

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).