SEQ2FUN

BioLiP

PDB CCD ID: A1AJE
Number of entries in BioLiP: 0
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:
SoftwareSMILES
ACDLabs 12.01OS(=O)c1cc(c(OC)cc1)C(N)=O
CACTVS 3.385COc1ccc(cc1C(N)=O)[S](O)=O
OpenEye OEToolkits 2.0.7COc1ccc(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).