SEQ2FUN

BioLiP

PDB CCD ID: QQQ
Number of entries in BioLiP: 4
Chemical formula: C10 H12 N2 O3 S
InChI: InChI=1S/C10H12N2O3S/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)16(13,14)15/h3-7H,1-2H3,(H,13,14,15)
InChIKey: ZSZNPVDVEUJQJS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(O)c2nc1ccccc1n2C(C)C
CACTVS 3.341CC(C)n1c2ccccc2nc1[S](O)(=O)=O
OpenEye OEToolkits 1.5.0CC(C)n1c2ccccc2nc1S(=O)(=O)O
Name:1-(1-methylethyl)-1H-benzimidazole-2-sulfonic acid
ChEMBL: CHEMBL1235574
ZINC: ZINC000169362726
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).