SEQ2FUN

BioLiP

PDB CCD ID: 1PD
Number of entries in BioLiP: 2
Chemical formula: C21 H22 N6 O6 S2
InChI: InChI=1S/C21H22N6O6S2/c1-11(2)5-6-27-21(30)17(19(29)18(25-27)14-8-23-10-34-14)20-24-13-4-3-12(33-9-16(22)28)7-15(13)35(31,32)26-20/h3-4,7-8,10-11,29H,5-6,9H2,1-2H3,(H2,22,28)(H,24,26)
InChIKey: BHOZAPTZGMCFHG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCN1C(=O)C(=C(C(=N1)c2cncs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)OCC(=O)N
CACTVS 3.341CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(OCC(N)=O)cc3[S](=O)(=O)N2)O)c4scnc4
ACDLabs 10.04O=C4N(N=C(c1scnc1)C(O)=C4C3=Nc2c(cc(OCC(=O)N)cc2)S(=O)(=O)N3)CCC(C)C
Name:2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)acetamide;
2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxo-2H-1,2,4-benzothiadi azin-7-yl}oxy)acetamide
ChEMBL: CHEMBL251790
ZINC: ZINC000029038443
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).