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BioLiP

PDB CCD ID: 87M
Number of entries in BioLiP: 1
Chemical formula: C21 H20 N4 O4 S
InChI: InChI=1S/C21H20N4O4S/c1-3-30(27,28)25-14-9-10-18(29-15-7-5-4-6-8-15)16(11-14)20-17-12-22-24-21(26)19(17)13(2)23-20/h4-12,23,25H,3H2,1-2H3,(H,24,26)
InChIKey: YYFWVXHZOKCWDD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCS(=O)(=O)Nc1ccc(c(c1)c2c3c(c([nH]2)C)C(=O)NN=C3)Oc4ccccc4
CACTVS 3.385CC[S](=O)(=O)Nc1ccc(Oc2ccccc2)c(c1)c3[nH]c(C)c4C(=O)NN=Cc34
ACDLabs 12.01c1cc(c(cc1NS(CC)(=O)=O)c3c2C=NNC(c2c(n3)C)=O)Oc4ccccc4
Name:N-[3-(7-methyl-1-oxo-2,6-dihydro-1H-pyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide
ChEMBL: CHEMBL4064625
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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