BioLiP

PDB

BioLiP

PDB CCD ID:

O9Y

Number of entries in BioLiP:

Chemical formula:

C16 H14 F N5 O3 S

InChI:

InChI=1S/C16H14FN5O3S/c1-11-9-12(22-18-7-8-19-22)10-14(15(11)17)16(23)20-21-26(24,25)13-5-3-2-4-6-13/h2-10,21H,1H3,(H,20,23)

InChIKey:

VOTAKFAKQLJZRE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c3(S(NNC(c1c(c(C)cc(c1)n2nccn2)F)=O)(=O)=O)ccccc3
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)n3nccn3
CACTVS 3.385	Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)n3nccn3

Name:

2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(2H-1,2,3-triazol-2-yl)benzohydrazide

ChEMBL:

CHEMBL4461380

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).