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BioLiP

PDB CCD ID: 2SM
Number of entries in BioLiP: 1
Chemical formula: C14 H14 N4 O5 S
InChI: InChI=1S/C14H14N4O5S/c1-9-7-8-15-13(16-9)17-14(20)18-24(21,22)11-6-4-3-5-10(11)12(19)23-2/h3-8H,1-2H3,(H2,15,16,17,18,20)
InChIKey: VGBNSONMEGTIDX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC
CACTVS 3.341COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nccc(C)n2
ACDLabs 10.04O=C(Nc1nc(ccn1)C)NS(=O)(=O)c2ccccc2C(=O)OC
Name:methyl 2-{[(4-methylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate
ChEMBL: CHEMBL1229998
ZINC: ZINC000039008242
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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