SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C16 H14 Br N5 S

InChI:

InChI=1S/C16H14BrN5S/c1-9-7-10(2)22-14(17)13(19-15(22)18-9)8-23-16-20-11-5-3-4-6-12(11)21-16/h3-7H,8H2,1-2H3,(H,20,21)

InChIKey:

ALBNESBXBIORDS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(C)n2c(Br)c(CSc3[nH]c4ccccc4n3)nc2n1
OpenEye OEToolkits 2.0.7	Cc1cc(n2c(c(nc2n1)CSc3[nH]c4ccccc4n3)Br)C

Name:

2-(1~{H}-benzimidazol-2-ylsulfanylmethyl)-3-bromanyl-5,7-dimethyl-imidazo[1,2-a]pyrimidine

ChEMBL:

ZINC:

ZINC000001295324

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).