BioLiP

PDB

BioLiP

PDB CCD ID:

H99

Number of entries in BioLiP:

Chemical formula:

C22 H24 F2 N2 O2 S

InChI:

InChI=1S/C22H24F2N2O2S/c1-27-14-3-4-19-16(9-14)21(29-12-13-5-7-25-8-6-13)17-10-15(28-2)11-18(22(23)24)20(17)26-19/h3-4,9-11,13,22,25H,5-8,12H2,1-2H3

InChIKey:

SGQDLYHYSRLRJV-UHFFFAOYSA-N

SMILES:

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

Name:

4-[bis(fluoranyl)methyl]-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).