BioLiP

PDB

BioLiP

PDB CCD ID:

8DK

Number of entries in BioLiP:

Chemical formula:

C22 H20 N6 O4

InChI:

InChI=1S/C22H20N6O4/c1-13-3-5-16(7-14(13)2)28-21-20(25-26-28)22(30)27(11-24-21)10-19(29)23-9-15-4-6-17-18(8-15)32-12-31-17/h3-8,11H,9-10,12H2,1-2H3,(H,23,29)

InChIKey:

ZUYKNWLWIGKTSN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C)n2c3c(nn2)C(=O)N(C=N3)CC(=O)NCc4ccc5c(c4)OCO5
CACTVS 3.385	Cc1ccc(cc1C)n2nnc3C(=O)N(CC(=O)NCc4ccc5OCOc5c4)C=Nc23

Name:

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dimethylphenyl)-7-oxidanylidene-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]ethanamide

ChEMBL:

CHEMBL3753529

ZINC:

ZINC000009517821

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).