BioLiP

PDB

BioLiP

PDB CCD ID:

H80

Number of entries in BioLiP:

Chemical formula:

C21 H24 N2 O3 S

InChI:

InChI=1S/C21H24N2O3S/c1-25-15-3-4-19-17(8-15)21(27-12-13-5-6-22-10-13)18-9-16(26-2)7-14(11-24)20(18)23-19/h3-4,7-9,13,22,24H,5-6,10-12H2,1-2H3/t13-/m0/s1

InChIKey:

PBGPFWACZLCJFH-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2nc3c(CO)cc(OC)cc3c(SC[C@H]4CCNC4)c2c1
CACTVS 3.385	COc1ccc2nc3c(CO)cc(OC)cc3c(SC[CH]4CCNC4)c2c1
OpenEye OEToolkits 2.0.7	COc1ccc2c(c1)c(c3cc(cc(c3n2)CO)OC)SC[C@H]4CCNC4
OpenEye OEToolkits 2.0.7	COc1ccc2c(c1)c(c3cc(cc(c3n2)CO)OC)SCC4CCNC4

Name:

[2,7-dimethoxy-9-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol

ChEMBL:

CHEMBL5286716

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).