BioLiP

PDB

BioLiP

PDB CCD ID:

KOB

Number of entries in BioLiP:

Chemical formula:

C13 H10 F N5 O4 S

InChI:

InChI=1S/C13H10FN5O4S/c14-8-1-3-9(4-2-8)15-13(24)17-16-11-6-5-10(18(20)21)7-12(11)19(22)23/h1-7,16H,(H2,15,17,24)

InChIKey:

XAWWYTYFOCONCK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	[O-][N+](=O)c1ccc(NNC(=S)Nc2ccc(F)cc2)c(c1)[N+]([O-])=O
ACDLabs 12.01	Fc1ccc(cc1)NC(=S)NNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 1.7.6	c1cc(ccc1NC(=S)NNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])F

Name:

2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide

ZINC:

ZINC000004616533

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).