BioLiP

PDB

BioLiP

PDB CCD ID:

K0F

Number of entries in BioLiP:

Chemical formula:

C29 H29 N2 O4

InChI:

InChI=1S/C29H29N2O4/c1-32-25-8-7-21-22(6-4-3-5-19-9-12-30-13-10-19)28-23-16-27-26(34-18-35-27)15-20(23)11-14-31(28)17-24(21)29(25)33-2/h7-10,12-13,15-17H,3-6,11,14,18H2,1-2H3/q+1

InChIKey:

YAGGXYGFEKMOOG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc2c(c1OC)c[n+]3c(c2CCCCc4ccncc4)-c5cc6c(cc5CC3)OCO6
CACTVS 3.385	COc1ccc2c(CCCCc3ccncc3)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC

Name:

16,17-dimethoxy-21-(4-pyridin-4-ylbutyl)-5,7-dioxa-13$l^{4}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15,17,19-octaene;
Berberine

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).