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BioLiP

PDB CCD ID: 2PD
Number of entries in BioLiP: 2
Chemical formula: C23 H24 N4 O5 S
InChI: InChI=1S/C23H24N4O5S/c1-14(2)11-12-27-23(29)19(21(28)20(25-27)15-7-5-4-6-8-15)22-24-17-10-9-16(32-3)13-18(17)33(30,31)26-22/h4-10,13-14,28H,11-12H2,1-3H3,(H,24,26)
InChIKey: HTTWNUWLEOXVKB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCN1C(=O)C(=C(C(=N1)c2ccccc2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)OC
ACDLabs 10.04O=C4N(N=C(c1ccccc1)C(O)=C4C3=Nc2c(cc(OC)cc2)S(=O)(=O)N3)CCC(C)C
CACTVS 3.341COc1ccc2N=C(N[S](=O)(=O)c2c1)C3=C(O)C(=NN(CCC(C)C)C3=O)c4ccccc4
Name:5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one;
5-hydroxy-4-(7-methoxy-1,1-dioxo-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one
ChEMBL: CHEMBL255134
DrugBank: DB06974
ZINC: ZINC000029128056
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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