BioLiP

PDB

BioLiP

PDB CCD ID:

4NM

Number of entries in BioLiP:

Chemical formula:

C7 H8 N O2 S

InChI:

InChI=1S/C7H7NO2S/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4H,5H2,(H-,9,10,11)/p+1

InChIKey:

OTHKGVFNUSHUQO-UHFFFAOYSA-O

SMILES:

Software	SMILES
ACDLabs 10.04	O=[N+](O)c1ccc(cc1)CS
OpenEye OEToolkits 1.5.0	c1cc(ccc1CS)[N+](=O)O
CACTVS 3.341	O[N+](=O)c1ccc(CS)cc1

Name:

4-NITROPHENYL METHANETHIOL

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).