BioLiP

PDB

BioLiP

PDB CCD ID:

B5P

Number of entries in BioLiP:

Chemical formula:

C19 H22 N6 O6 S2

InChI:

InChI=1S/C19H22N6O6S2/c1-11(2)6-8-24-17(26)15(18(27)25-9-7-20-19(24)25)16-21-13-5-4-12(22-32(3,28)29)10-14(13)33(30,31)23-16/h4-5,7,9-11,22,27H,6,8H2,1-3H3,(H,21,23)

InChIKey:

HJSHQVOBZCLIRI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)CCN1c2nccn2C(=C(C1=O)C3=NS(=O)(=O)c4cc(ccc4N3)NS(=O)(=O)C)O
ACDLabs 10.04	O=S(=O)(Nc1ccc2c(c1)S(=O)(=O)N=C(N2)C4=C(O)n3ccnc3N(C4=O)CCC(C)C)C
CACTVS 3.341	CC(C)CCN1C(=O)C(=C(O)n2ccnc12)C3=N[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3

Name:

N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide

ChEMBL:

CHEMBL558337

ZINC:

ZINC000101812138

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).