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BioLiP

PDB CCD ID: IJC
Number of entries in BioLiP: 9
Chemical formula: C13 H11 Cl N4 O6 S
InChI: InChI=1S/C13H11ClN4O6S/c1-24-10-6-9(14)15-12(16-10)17-13(21)18-25(22,23)8-5-3-2-4-7(8)11(19)20/h2-6H,1H3,(H,19,20)(H2,15,16,17,18,21)
InChIKey: RIUXZHMCCFLRBI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(Cl)nc(NC(=O)N[S](=O)(=O)c2ccccc2C(O)=O)n1
OpenEye OEToolkits 2.0.7COc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)Cl
Name:2-[(4-chloranyl-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
ZINC: ZINC000031333251
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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