SEQ2FUN

BioLiP

PDB CCD ID: AIN
Number of entries in BioLiP: 9
Chemical formula: C9 H8 O4
InChI: InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey: BSYNRYMUTXBXSQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)Oc1ccccc1C(=O)O
ACDLabs 10.04O=C(Oc1ccccc1C(=O)O)C
CACTVS 3.341CC(=O)Oc1ccccc1C(O)=O
Name:2-(ACETYLOXY)BENZOIC ACID;
ACETYLSALICYLIC ACID;
ASPIRIN
ChEMBL: CHEMBL25
DrugBank: DB00945
ZINC: ZINC000000000053
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).