BioLiP

PDB

BioLiP

PDB CCD ID:

O9D

Number of entries in BioLiP:

Chemical formula:

C16 H17 F N2 O4 S

InChI:

InChI=1S/C16H17FN2O4S/c1-3-23-12-9-11(2)15(17)14(10-12)16(20)18-19-24(21,22)13-7-5-4-6-8-13/h4-10,19H,3H2,1-2H3,(H,18,20)

InChIKey:

JKKRGQGRKITOSW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c2(C(=O)NNS(c1ccccc1)(=O)=O)cc(OCC)cc(c2F)C
CACTVS 3.385	CCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 2.0.7	CCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccccc2)F)C

Name:

5-ethoxy-2-fluoro-3-methyl-N'-(phenylsulfonyl)benzohydrazide

ChEMBL:

CHEMBL4443232

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).