SEQ2FUN

BioLiP

PDB CCD ID: G8A
Number of entries in BioLiP: 1
Chemical formula: C15 H15 I N4 O6 S
InChI: InChI=1S/C15H15IN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)
InChIKey: MBKBRLAPOVKBPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)I)OC
CACTVS 3.385CCOC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(I)cc(OC)n2
ACDLabs 12.01c1(nc(nc(OC)c1)NC(=O)NS(c2ccccc2C(OCC)=O)(=O)=O)I
Name:ethyl 2-{[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate;
iodomuron methyl
ChEMBL: CHEMBL2313158
ZINC: ZINC000095598155
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).