BioLiP

PDB

BioLiP

PDB CCD ID:

N35

Number of entries in BioLiP:

Chemical formula:

C21 H28 N6 O6 S2

InChI:

InChI=1S/C21H28N6O6S2/c1-13(2)8-11-27-21(29)17(18(28)20(23-27)26-9-4-5-10-26)19-22-15-7-6-14(24-34(3,30)31)12-16(15)35(32,33)25-19/h6-7,12-13,24,28H,4-5,8-11H2,1-3H3,(H,22,25)

InChIKey:

QUWPELVBLLLYGL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)CCN1C(=O)C(=C(C(=N1)N2CCCC2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C
ACDLabs 10.04	O=S(=O)(Nc1ccc2N=C(NS(=O)(=O)c2c1)C3=C(O)C(=NN(C3=O)CCC(C)C)N4CCCC4)C
CACTVS 3.341	CC(C)CCN1N=C(N2CCCC2)C(=C(C1=O)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O

Name:

N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide;
N-{3-[5-Hydroxy-2-(3-methyl-butyl)-3-oxo-6-pyrrolidin-1-yl-2,3-dihydro-pyridazin-4-yl]-1,1-dioxo-1,2-dihydro-1lambda6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide

ChEMBL:

CHEMBL515012

ZINC:

ZINC000040917273

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).