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BioLiP

PDB CCD ID: JV6
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N6 O7 S
InChI: InChI=1S/C12H14N6O7S/c1-18-9(6(5-13-18)10(19)20)26(22,23)17-12(21)16-11-14-7(24-2)4-8(15-11)25-3/h4-5H,1-3H3,(H,19,20)(H2,14,15,16,17,21)
InChIKey: VXMNDQDDWDDKOQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(OC)nc(NC(=O)N[S](=O)(=O)c2n(C)ncc2C(O)=O)n1
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)O)S(=O)(=O)NC(=O)Nc2nc(cc(n2)OC)OC
Name:5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methyl-pyrazole-4-carboxylic acid
ChEMBL: CHEMBL2289013
ZINC: ZINC000031334241
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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