BioLiP

PDB

BioLiP

PDB CCD ID:

D6U

Number of entries in BioLiP:

Chemical formula:

C23 H18 N2 O4

InChI:

InChI=1S/C23H18N2O4/c1-25-18-12-14-11-16(28-13-15-5-3-4-10-24-15)6-8-19(14)29-22-20(27-2)9-7-17(21(18)22)23(25)26/h3-12H,13H2,1-2H3

InChIKey:

HNCQBIVHPUSTSM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C2=Cc3cc(ccc3Oc4c2c(ccc4OC)C1=O)OCc5ccccn5
CACTVS 3.385	COc1ccc2C(=O)N(C)C3=Cc4cc(OCc5ccccn5)ccc4Oc1c23

Name:

16-methoxy-11-methyl-6-[(pyridin-2-yl)methoxy]-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-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).