BioLiP

PDB

BioLiP

PDB CCD ID:

D9C

Number of entries in BioLiP:

Chemical formula:

C20 H19 N O5

InChI:

InChI=1S/C20H19NO5/c1-5-25-19-15(24-4)8-6-11-10-13-16-12(20(22)21(13)2)7-9-14(23-3)18(16)26-17(11)19/h6-10H,5H2,1-4H3

InChIKey:

GXNVVSKRYGROPO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOc1c(OC)ccc2C=C3N(C)C(=O)c4ccc(OC)c(Oc12)c34
OpenEye OEToolkits 2.0.7	CCOc1c(ccc2c1Oc3c(ccc4c3C(=C2)N(C4=O)C)OC)OC

Name:

4-ethoxy-5,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one

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).