BioLiP

PDB

BioLiP

PDB CCD ID:

H7U

Number of entries in BioLiP:

Chemical formula:

C23 H28 N2 O2 S

InChI:

InChI=1S/C23H28N2O2S/c1-15(2)27-18-5-7-22-20(13-18)23(28-14-16-8-10-24-11-9-16)19-12-17(26-3)4-6-21(19)25-22/h4-7,12-13,15-16,24H,8-11,14H2,1-3H3

InChIKey:

WSFKEKRERBERDM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)Oc1ccc2c(c1)c(c3cc(ccc3n2)OC)SCC4CCNCC4
CACTVS 3.385	COc1ccc2nc3ccc(OC(C)C)cc3c(SCC4CCNCC4)c2c1

Name:

2-methoxy-9-(piperidin-4-ylmethylsulfanyl)-7-propan-2-yloxy-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).