BioLiP

PDB

BioLiP

PDB CCD ID:

O9M

Number of entries in BioLiP:

Chemical formula:

C18 H15 F N4 O3 S

InChI:

InChI=1S/C18H15FN4O3S/c1-12-10-13(17-20-8-5-9-21-17)11-15(16(12)19)18(24)22-23-27(25,26)14-6-3-2-4-7-14/h2-11,23H,1H3,(H,22,24)

InChIKey:

ZEILGPBOAJFIRQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)c3ncccn3
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)c3ncccn3
ACDLabs 12.01	c3ccnc(c2cc(C(=O)NNS(c1ccccc1)(=O)=O)c(c(C)c2)F)n3

Name:

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

ChEMBL:

CHEMBL4449359

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).