SEQ2FUN

BioLiP

PDB CCD ID: 6G9
Number of entries in BioLiP: 1
Chemical formula: C14 H8 Br2 N4 O4 S
InChI: InChI=1S/C14H8Br2N4O4S/c15-6-4-8(18-10(6)16)11(21)20-14-19-7-2-1-5(3-9(7)25-14)17-12(22)13(23)24/h1-4,18H,(H,17,22)(H,23,24)(H,19,20,21)
InChIKey: ZDVZBRWEKLWNNU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc2c(cc1NC(=O)C(=O)O)sc(n2)NC(=O)c3cc(c([nH]3)Br)Br
CACTVS 3.385OC(=O)C(=O)Nc1ccc2nc(NC(=O)c3[nH]c(Br)c(Br)c3)sc2c1
Name:2-[[2-[[4,5-bis(bromanyl)-1~{H}-pyrrol-2-yl]carbonylamino]-1,3-benzothiazol-6-yl]amino]-2-oxidanylidene-ethanoic acid
ChEMBL: CHEMBL3908487
ZINC: ZINC000584904990
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).