BioLiP

PDB

BioLiP

PDB CCD ID:

KQT

Number of entries in BioLiP:

Chemical formula:

C28 H27 N2 O4

InChI:

InChI=1S/C28H27N2O4/c1-31-24-7-6-20-21(5-3-4-18-8-11-29-12-9-18)27-22-15-26-25(33-17-34-26)14-19(22)10-13-30(27)16-23(20)28(24)32-2/h6-9,11-12,14-16H,3-5,10,13,17H2,1-2H3/q+1

InChIKey:

QVKHJFYKHMGTFF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc2c(c1OC)c[n+]3c(c2CCCc4ccncc4)-c5cc6c(cc5CC3)OCO6
CACTVS 3.385	COc1ccc2c(CCCc3ccncc3)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC

Name:

Berberine

ChEMBL:

CHEMBL4637310

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).