BioLiP

PDB

BioLiP

PDB CCD ID:

L9K

Number of entries in BioLiP:

Chemical formula:

C21 H17 N5 O3 S

InChI:

InChI=1S/C21H17N5O3S/c1-30(27,28)16-7-5-14(6-8-16)18-12-23-21(26-13-24-25-20(18)26)22-11-15-3-2-4-19-17(15)9-10-29-19/h2-10,12-13H,11H2,1H3,(H,22,23)

InChIKey:

ZCKREKXDGMDDHF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CS(=O)(=O)c1ccc(cc1)C2=CNC(=NCc3cccc4c3cco4)n5c2nnc5
CACTVS 3.385	C[S](=O)(=O)c1ccc(cc1)C2=CNC(=NCc3cccc4occc34)n5cnnc25
OpenEye OEToolkits 2.0.7	CS(=O)(=O)c1ccc(cc1)C2=CN/C(=N\Cc3cccc4c3cco4)/n5c2nnc5

Name:

(~{E})-~{N}-(1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-6~{H}-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine

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).