BioLiP

PDB

BioLiP

PDB CCD ID:

QYK

Number of entries in BioLiP:

Chemical formula:

C8 H6 Br N5

InChI:

InChI=1S/C8H6BrN5/c1-14-6(9)4(2-10)5-7(11)12-3-13-8(5)14/h3H,1H3,(H2,11,12,13)

InChIKey:

IUMDMPJAQOGMFA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1c(Br)c(C#N)c2c(N)ncnc12
OpenEye OEToolkits 2.0.7	Cn1c2c(c(c1Br)C#N)c(ncn2)N

Name:

4-azanyl-6-bromanyl-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

ChEMBL:

CHEMBL5081135

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).