BioLiP

PDB

BioLiP

PDB CCD ID:

A1IPH

Number of entries in BioLiP:

Chemical formula:

C30 H24 N4 O8

InChI:

InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36)

InChIKey:

QJFSABGVXDWMIW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOc1nc2cccc(C(=O)OCC3=C(C)OC(=O)O3)c2n1Cc4ccc(cc4)c5ccccc5C6=NOC(=O)N6
OpenEye OEToolkits 2.0.7	CCOc1nc2cccc(c2n1Cc3ccc(cc3)c4ccccc4C5=NOC(=O)N5)C(=O)OCC6=C(OC(=O)O6)C

Name:

(5-methyl-2-oxidanylidene-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxidanylidene-4~{H}-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

ChEMBL:

CHEMBL2028661

DrugBank:

DB08822

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).