BioLiP

PDB

BioLiP

PDB CCD ID:

H7F

Number of entries in BioLiP:

Chemical formula:

C22 H26 N2 O3 S

InChI:

InChI=1S/C22H26N2O3S/c1-26-16-3-4-20-18(10-16)22(28-13-14-5-7-23-8-6-14)19-11-17(27-2)9-15(12-25)21(19)24-20/h3-4,9-11,14,23,25H,5-8,12-13H2,1-2H3

InChIKey:

BLHUWQJQGSBTQW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2nc3c(CO)cc(OC)cc3c(SCC4CCNCC4)c2c1
OpenEye OEToolkits 2.0.7	COc1ccc2c(c1)c(c3cc(cc(c3n2)CO)OC)SCC4CCNCC4

Name:

[2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)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).