BioLiP

PDB

BioLiP

PDB CCD ID:

4NF

Number of entries in BioLiP:

Chemical formula:

C7 H6 N2 O2 S

InChI:

InChI=1S/C7H6N2O2S/c10-9(11)7-3-1-6(2-4-7)8-5-12/h1-5H,(H,8,12)

InChIKey:

JMLSAESLDQZYBA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	S=CNc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.7.6	c1cc(ccc1NC=S)[N+](=O)[O-]
CACTVS 3.370	[O-][N+](=O)c1ccc(NC=S)cc1

Name:

N-(4-nitrophenyl)thioformamide;
4-NITROPHENYL ISOTHIOCYANATE, bound form

ZINC:

ZINC000038846157

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).