SEQ2FUN

BioLiP

PDB CCD ID: JYR
Number of entries in BioLiP: 1
Chemical formula: C10 H7 N O5 S
InChI: InChI=1S/C10H7NO5S/c1-16-10(13)9-8(12)6-4-5(11(14)15)2-3-7(6)17-9/h2-4,12H,1H3
InChIKey: GYYAQCMJASDSIH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)c1sc2ccc(cc2c1O)[N+]([O-])=O
OpenEye OEToolkits 2.0.7COC(=O)c1c(c2cc(ccc2s1)[N+](=O)[O-])O
Name:methyl 3-oxidanyl-5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-1-benzothiophene-2-carboxylate
ZINC: ZINC000034475824
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).