BioLiP

PDB

BioLiP

PDB CCD ID:

U30

Number of entries in BioLiP:

Chemical formula:

C23 H22 N8 O

InChI:

InChI=1S/C23H22N8O/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28)

InChIKey:

BUXIAWLTBSXYSW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c(cccc1c2cc(nc(N)n2)c3cn(Cc4cccc(n4)C(C)(C)O)nn3)C#N
OpenEye OEToolkits 2.0.7	Cc1c(cccc1c2cc(nc(n2)N)c3cn(nn3)Cc4cccc(n4)C(C)(C)O)C#N

Name:

3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile

ChEMBL:

CHEMBL4740383

DrugBank:

DB17506

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).