BioLiP

PDB

BioLiP

PDB CCD ID:

EKR

Number of entries in BioLiP:

Chemical formula:

C23 H24 N6 O

InChI:

InChI=1S/C23H24N6O/c1-28(2)14-16-6-8-17(9-7-16)20-13-25-23(29-15-26-27-22(20)29)24-12-19-5-3-4-18-10-11-30-21(18)19/h3-9,13,15H,10-12,14H2,1-2H3,(H,24,25)

InChIKey:

KSSJMTFPUHOMMH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)Cc1ccc(cc1)c2cnc(n3c2nnc3)NCc4cccc5c4OCC5
CACTVS 3.385	CN(C)Cc1ccc(cc1)c2cnc(NCc3cccc4CCOc34)n5cnnc25

Name:

N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

ChEMBL:

CHEMBL5179144

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).