BioLiP

PDB

BioLiP

PDB CCD ID:

IQR

Number of entries in BioLiP:

Chemical formula:

C17 H16 N4 O

InChI:

InChI=1S/C17H16N4O/c1-17(2,22)7-5-11-3-4-14-12(9-11)13(10-20-14)15-6-8-19-16(18)21-15/h3-4,6,8-10,20,22H,1-2H3,(H2,18,19,21)

InChIKey:

YYAZUVAPGBAUDQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(O)C#Cc1ccc2[nH]cc(c3ccnc(N)n3)c2c1
OpenEye OEToolkits 2.0.7	CC(C)(C#Cc1ccc2c(c1)c(c[nH]2)c3ccnc(n3)N)O

Name:

4-[3-(2-azanylpyrimidin-4-yl)-1~{H}-indol-5-yl]-2-methyl-but-3-yn-2-ol

ChEMBL:

CHEMBL5181163

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).