BioLiP

PDB

BioLiP

PDB CCD ID:

A1I0K

Number of entries in BioLiP:

Chemical formula:

C17 H17 N3 O4 S

InChI:

InChI=1S/C17H17N3O4S/c1-10(2)12-5-8-14-15(9-12)25(23,24)20-17(19-14)18-13-6-3-11(4-7-13)16(21)22/h3-10H,1-2H3,(H,21,22)(H2,18,19,20)

InChIKey:

XHDRFBQZXYWJHC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)c1ccc2c(c1)S(=O)(=O)N=C(N2)Nc3ccc(cc3)C(=O)O
CACTVS 3.385	CC(C)c1ccc2NC(=N[S](=O)(=O)c2c1)Nc3ccc(cc3)C(O)=O

Name:

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

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).