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BioLiP

PDB CCD ID: 62P
Number of entries in BioLiP: 2
Chemical formula: C13 H9 Cl N2 O4 S
InChI: InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)
InChIKey: FXFPQPNUMWQRAO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1c2cc(Cl)ccc2oc1[S](=O)(=O)C3=NNC(=O)C=C3
OpenEye OEToolkits 1.5.0Cc1c2cc(ccc2oc1S(=O)(=O)C3=NNC(=O)C=C3)Cl
ACDLabs 10.04O=C1C=CC(=NN1)S(=O)(=O)c3oc2ccc(Cl)cc2c3C
Name:6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE
ChEMBL: CHEMBL240725
DrugBank: DB07187
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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