SEQ2FUN

BioLiP

PDB CCD ID: K37
Number of entries in BioLiP: 2
Chemical formula: C8 H4 Br4 N2 S
InChI: InChI=1S/C8H4Br4N2S/c1-15-8-13-6-4(11)2(9)3(10)5(12)7(6)14-8/h1H3,(H,13,14)
InChIKey: ZIGJZZDDPXRGTL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Brc2c1nc(SC)nc1c(Br)c(Br)c2Br
CACTVS 3.341CSc1[nH]c2c(Br)c(Br)c(Br)c(Br)c2n1
OpenEye OEToolkits 1.5.0CSc1[nH]c2c(n1)c(c(c(c2Br)Br)Br)Br
Name:4,5,6,7-TETRABROMO-2-(METHYLSULFANYL)-1H-BENZIMIDAZOLE;
S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE
ChEMBL: CHEMBL222476
DrugBank: DB04720
ZINC: ZINC000012504480
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).