BioLiP

PDB

BioLiP

PDB CCD ID:

A1AJE

Number of entries in BioLiP:

Chemical formula:

C8 H9 N O4 S

InChI:

InChI=1S/C8H9NO4S/c1-13-7-3-2-5(14(11)12)4-6(7)8(9)10/h2-4H,1H3,(H2,9,10)(H,11,12)

InChIKey:

ORKHLRISPIOULZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OS(=O)c1cc(c(OC)cc1)C(N)=O
CACTVS 3.385	COc1ccc(cc1C(N)=O)[S](O)=O
OpenEye OEToolkits 2.0.7	COc1ccc(cc1C(=O)N)S(=O)O

Name:

(S~1~R)-3-carbamoyl-4-methoxybenzene-1-sulfinic acid

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).