BioLiP

PDB

BioLiP

PDB CCD ID:

A1IZR

Number of entries in BioLiP:

Chemical formula:

C16 H15 Cl2 N3 O3 S

InChI:

InChI=1S/C16H15Cl2N3O3S/c1-8(2)9-3-4-13-14(5-9)25(23,24)21-16(20-13)19-10-6-11(17)15(22)12(18)7-10/h3-8,22H,1-2H3,(H2,19,20,21)

InChIKey:

MZBADMWUAMNYAJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)c1ccc2NC(=N[S](=O)(=O)c2c1)Nc3cc(Cl)c(O)c(Cl)c3
OpenEye OEToolkits 2.0.7	CC(C)c1ccc2c(c1)S(=O)(=O)N=C(N2)Nc3cc(c(c(c3)Cl)O)Cl

Name:

4-[[1,1-bis(oxidanylidene)-7-propan-2-yl-4~{H}-1$l^{6},2,4-benzothiadiazin-3-yl]amino]-2,6-bis(chloranyl)phenol

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).