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BioLiP

PDB CCD ID: YJG
Number of entries in BioLiP: 4
Chemical formula: C20 H20 Cl N5 O4 S
InChI: InChI=1S/C20H20ClN5O4S/c1-14-5-6-16(25-19(27)13-26-20(28)17(21)8-10-23-26)12-18(14)31(29,30)24-11-7-15-4-2-3-9-22-15/h2-6,8-10,12,24H,7,11,13H2,1H3,(H,25,27)
InChIKey: QSVMDCQPCZEUCR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(NC(=O)CN2N=CC=C(Cl)C2=O)cc1[S](=O)(=O)NCCc3ccccn3
ACDLabs 12.01O=C(CN1N=CC=C(Cl)C1=O)Nc1ccc(C)c(c1)S(=O)(=O)NCCc1ccccn1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1S(=O)(=O)NCCc2ccccn2)NC(=O)CN3C(=O)C(=CC=N3)Cl
Name:2-(5-chloro-6-oxopyridazin-1(6H)-yl)-N-(4-methyl-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}phenyl)acetamide
ChEMBL: CHEMBL4850835
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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