BioLiP

PDB

BioLiP

PDB CCD ID:

92U

Number of entries in BioLiP:

Chemical formula:

C15 H18 N4 O4 S

InChI:

InChI=1S/C15H18N4O4S/c1-4-18-12-7-6-10(8-13(12)19(5-2)24(18,22)23)14(20)11-9-16-17(3)15(11)21/h6-9,21H,4-5H2,1-3H3

InChIKey:

QVDQRUFZWCVKJE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1c2ccc(cc2N(CC)[S]1(=O)=O)C(=O)c3cnn(C)c3O
OpenEye OEToolkits 2.0.6	CCN1c2ccc(cc2N(S1(=O)=O)CC)C(=O)c3cnn(c3O)C

Name:

[1,3-diethyl-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).