BioLiP

PDB

BioLiP

PDB CCD ID:

LNU

Number of entries in BioLiP:

Chemical formula:

C22 H24 N2 O5

InChI:

InChI=1S/C22H24N2O5/c1-4-28-22(25)19-10-15-6-5-7-16-12-23-29-21(16)20(15)24(19)13-14-8-17(26-2)11-18(9-14)27-3/h8-12H,4-7,13H2,1-3H3

InChIKey:

YNGBQIFIRITUMH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)c1cc2c(n1Cc3cc(cc(c3)OC)OC)-c4c(cno4)CCC2
CACTVS 3.385	CCOC(=O)c1cc2CCCc3cnoc3c2n1Cc4cc(OC)cc(OC)c4

Name:

ethyl 13-[(3,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.0^{2,6}]trideca-1(10),2(6),4,11-tetraene-12-carboxylate

ChEMBL:

CHEMBL4747905

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).