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BioLiP

PDB CCD ID: S8A
Number of entries in BioLiP: 1
Chemical formula: C9 H7 N O5 S
InChI: InChI=1S/C9H7NO5S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)16(10,14)15/h1-4H,5H2,(H,11,12)
InChIKey: MQAZHTHFEBUHCD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CN1C(=O)c2ccccc2[S]1(=O)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)N(S2(=O)=O)CC(=O)O
ACDLabs 12.01O=C2c1ccccc1S(=O)(N2CC(O)=O)=O
Name:(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid
ChEMBL: CHEMBL3125555
ZINC: ZINC000000333914
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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