SEQ2FUN

BioLiP

PDB CCD ID: 3MS
Number of entries in BioLiP: 2
Chemical formula: C20 H23 N5 O6 S2
InChI: InChI=1S/C20H23N5O6S2/c1-12(2)8-10-25-20(27)17(18(26)15-5-4-9-24(15)25)19-21-14-7-6-13(22-32(3,28)29)11-16(14)33(30,31)23-19/h4-7,9,11-12,22,26H,8,10H2,1-3H3,(H,21,23)
InChIKey: FTVCONULIKITPZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)CCN1n2cccc2C(=C(C1=O)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O
ACDLabs 10.04O=S(=O)(Nc1ccc2N=C(NS(=O)(=O)c2c1)C4=C(O)c3cccn3N(C4=O)CCC(C)C)C
OpenEye OEToolkits 1.5.0CC(C)CCN1C(=O)C(=C(c2n1ccc2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C
Name:N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7 -yl}methanesulfonamide;
N-{3-[4-Hydroxy-1-(3-methyl-butyl)-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro-1lambda6-benzo [1,2,4]thiadiazin-7-yl}-methanesulfonamide
ChEMBL: CHEMBL401974
DrugBank: DB07062
ZINC: ZINC000100035122
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).