BioLiP

PDB

BioLiP

PDB CCD ID:

A1CDH

Number of entries in BioLiP:

Chemical formula:

C18 H17 F N2 O4 S2

InChI:

InChI=1S/C18H17FN2O4S2/c1-3-25-13-8-11(2)17(19)14(10-13)18(22)20-21-27(23,24)16-9-12-6-4-5-7-15(12)26-16/h4-10,21H,3H2,1-2H3,(H,20,22)

InChIKey:

ATDWYIIZUHCMTR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CCOc1cc(c(F)c(C)c1)C(=O)NNS(=O)(=O)c1cc2ccccc2s1
OpenEye OEToolkits 3.1.0.0	CCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2cc3ccccc3s2)F)C
CACTVS 3.385	CCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2sc3ccccc3c2

Name:

N'-(1-benzothiophene-2-sulfonyl)-5-ethoxy-2-fluoro-3-methylbenzohydrazide

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).