SEQ2FUN

BioLiP

PDB CCD ID: K66
Number of entries in BioLiP: 1
Chemical formula: C11 H9 Br4 N3 O2
InChI: InChI=1S/C11H9Br4N3O2/c1-17(2)11-16-9-7(14)5(12)6(13)8(15)10(9)18(11)3-4(19)20/h3H2,1-2H3,(H,19,20)
InChIKey: PHAOTASRLQMKBE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CN(C)c1nc2c(n1CC(=O)O)c(c(c(c2Br)Br)Br)Br
CACTVS 3.352CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1CC(O)=O
Name:[4,5,6,7-tetrabromo-2-(dimethylamino)-1H-benzimidazol-1-yl]acetic acid
ChEMBL: CHEMBL1233807
ZINC: ZINC000058638742
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).