BioLiP

PDB

BioLiP

PDB CCD ID:

O9P

Number of entries in BioLiP:

Chemical formula:

C17 H17 F N2 O4 S

InChI:

InChI=1S/C17H17FN2O4S/c1-3-9-24-13-10-12(2)16(18)15(11-13)17(21)19-20-25(22,23)14-7-5-4-6-8-14/h3-8,10-11,20H,1,9H2,2H3,(H,19,21)

InChIKey:

FEYQZXJYMGGAIM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)OCC=C
CACTVS 3.385	Cc1cc(OCC=C)cc(c1F)C(=O)NN[S](=O)(=O)c2ccccc2
ACDLabs 12.01	[C@H](=C)COc2cc(C(=O)NNS(c1ccccc1)(=O)=O)c(c(C)c2)F

Name:

2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-[(prop-2-en-1-yl)oxy]benzohydrazide

ChEMBL:

CHEMBL4464572

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).