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BioLiP

PDB CCD ID: KYZ
Number of entries in BioLiP: 4
Chemical formula: C18 H18 N4 O5 S
InChI: InChI=1S/C18H18N4O5S/c1-19-28(25,26)11-7-8-16(27-2)15(9-11)20-17(23)10-14-12-5-3-4-6-13(12)18(24)22-21-14/h3-9,19H,10H2,1-2H3,(H,20,23)(H,22,24)
InChIKey: GSAOPHWPZFNUCK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN[S](=O)(=O)c1ccc(OC)c(NC(=O)CC2=NNC(=O)c3ccccc23)c1
OpenEye OEToolkits 2.0.7CNS(=O)(=O)c1ccc(c(c1)NC(=O)CC2=NNC(=O)c3c2cccc3)OC
Name:~{N}-[2-methoxy-5-(methylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
ChEMBL: CHEMBL4464573
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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