BioLiP

PDB

BioLiP

PDB CCD ID:

J0F

Number of entries in BioLiP:

Chemical formula:

C10 H12 Br N3

InChI:

InChI=1S/C10H12BrN3/c1-3-4-8-9(11)7-5-12-6(2)13-10(7)14-8/h5H,3-4H2,1-2H3,(H,12,13,14)

InChIKey:

YMPZAUCKCQGIBE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCc1[nH]c2nc(C)ncc2c1Br
OpenEye OEToolkits 2.0.7	CCCc1c(c2cnc(nc2[nH]1)C)Br

Name:

5-bromanyl-2-methyl-6-propyl-7H-pyrrolo[2,3-d]pyrimidine

ChEMBL:

CHEMBL4870403

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).