BioLiP

PDB

BioLiP

PDB CCD ID:

A1LW3

Number of entries in BioLiP:

Chemical formula:

C14 H16 N4 O4 S

InChI:

InChI=1S/C14H16N4O4S/c1-4-18-12-7-9(5-6-11(12)17(3)23(18,21)22)13(19)10-8-15-16(2)14(10)20/h5-8,20H,4H2,1-3H3

InChIKey:

RFXPRTZJOLHGIJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1c2cc(ccc2N(C)[S]1(=O)=O)C(=O)c3cnn(C)c3O
OpenEye OEToolkits 2.0.7	CCN1c2cc(ccc2N(S1(=O)=O)C)C(=O)c3cnn(c3O)C

Name:

[3-ethyl-1-methyl-2,2-bis(oxidanylidene)-2$l^{6},1,3-benzothiadiazol-5-yl]-(1-methyl-5-oxidanyl-pyrazol-4-yl)methanone

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).