BioLiP

PDB

BioLiP

PDB CCD ID:

8SJ

Number of entries in BioLiP:

Chemical formula:

C8 H9 N3 O2 S

InChI:

InChI=1S/C8H9N3O2S/c9-8(10)14-5-6-1-3-7(4-2-6)11(12)13/h1-4H,5H2,(H3,9,10)

InChIKey:

YNTWTDHRYRBPOL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1CSC(=N)N)[N+](=O)[O-]
CACTVS 3.385	NC(=N)SCc1ccc(cc1)[N+]([O-])=O
ACDLabs 12.01	[N+]([O-])(=O)c1ccc(cc1)CSC(=[N@H])N
OpenEye OEToolkits 2.0.6	[H]/N=C(\N)/SCc1ccc(cc1)[N+](=O)[O-]

Name:

(4-nitrophenyl)methyl carbamimidothioate

ChEMBL:

CHEMBL1229107

ZINC:

ZINC000004014085

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).