BioLiP

PDB

BioLiP

PDB CCD ID:

O9S

Number of entries in BioLiP:

Chemical formula:

C17 H19 F N2 O4 S

InChI:

InChI=1S/C17H19FN2O4S/c1-11(2)24-13-9-12(3)16(18)15(10-13)17(21)19-20-25(22,23)14-7-5-4-6-8-14/h4-11,20H,1-3H3,(H,19,21)

InChIKey:

REQXSAOLNCUPGK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(=O)(c1c(c(cc(c1)OC(C)C)C)F)NNS(c2ccccc2)(=O)=O
CACTVS 3.385	CC(C)Oc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)OC(C)C

Name:

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

ChEMBL:

CHEMBL4513861

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).