BioLiP

PDB

BioLiP

PDB CCD ID:

LKO

Number of entries in BioLiP:

Chemical formula:

C27 H25 N2 O4

InChI:

InChI=1S/C27H25N2O4/c1-30-23-6-5-19-20(4-3-17-7-10-28-11-8-17)26-21-14-25-24(32-16-33-25)13-18(21)9-12-29(26)15-22(19)27(23)31-2/h5-8,10-11,13-15H,3-4,9,12,16H2,1-2H3/q+1

InChIKey:

RNEIDRUOMNDERD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc2c(c1OC)c[n+]3c(c2CCc4ccncc4)-c5cc6c(cc5CC3)OCO6
CACTVS 3.385	COc1ccc2c(CCc3ccncc3)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC

Name:

16,17-dimethoxy-21-(2-pyridin-4-ylethyl)-5,7-dioxa-13$l^{4}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(13),2,4(8),9,14,16,18,20-octaene

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).