BioLiP

PDB

BioLiP

PDB CCD ID:

H7O

Number of entries in BioLiP:

Chemical formula:

C27 H28 N2 O2 S

InChI:

InChI=1S/C27H28N2O2S/c1-30-21-7-9-25-23(15-21)27(32-18-20-11-13-28-14-12-20)24-16-22(8-10-26(24)29-25)31-17-19-5-3-2-4-6-19/h2-10,15-16,20,28H,11-14,17-18H2,1H3

InChIKey:

IRMHIUWIWIYJIY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2nc3ccc(OCc4ccccc4)cc3c(SCC5CCNCC5)c2c1
OpenEye OEToolkits 2.0.7	COc1ccc2c(c1)c(c3cc(ccc3n2)OCc4ccccc4)SCC5CCNCC5

Name:

2-methoxy-7-phenylmethoxy-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).