BioLiP

PDB

BioLiP

PDB CCD ID:

A1CDG

Number of entries in BioLiP:

Chemical formula:

C16 H11 F2 N3 O3 S2

InChI:

InChI=1S/C16H11F2N3O3S2/c17-12-8-10(14-3-1-2-5-19-14)7-11(9-12)15(22)20-21-26(23,24)16-13(18)4-6-25-16/h1-9,21H,(H,20,22)

InChIKey:

AQSBRKNNVBSMKG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=S(=O)(NNC(=O)c1cc(cc(F)c1)c1ccccn1)c1sccc1F
OpenEye OEToolkits 3.1.0.0	c1ccnc(c1)c2cc(cc(c2)F)C(=O)NNS(=O)(=O)c3c(ccs3)F
CACTVS 3.385	Fc1cc(cc(c1)c2ccccn2)C(=O)NN[S](=O)(=O)c3sccc3F

Name:

(5P)-3-fluoro-N'-(3-fluorothiophene-2-sulfonyl)-5-(pyridin-2-yl)benzohydrazide

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).