BioLiP

PDB

BioLiP

PDB CCD ID:

A1I9A

Number of entries in BioLiP:

Chemical formula:

C12 H17 N2 O4 S2

InChI:

InChI=1S/C12H16N2O4S2/c1-14(2,3)6-7-19-20-9-4-5-11(13(17)18)10(8-9)12(15)16/h4-5,8H,6-7H2,1-3H3/p+1

InChIKey:

HRJGWYMNBPLENY-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.385	C[N+](C)(C)CCSSc1ccc(c(c1)C(O)=O)[N+]([O-])=O
OpenEye OEToolkits 2.0.7	C[N+](C)(C)CCSSc1ccc(c(c1)C(=O)O)[N+](=O)[O-]

Name:

2-[(3-carboxy-4-nitro-phenyl)disulfanyl]ethyl-trimethyl-azanium

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).