SEQ2FUN

BioLiP

PDB CCD ID: AW5
Number of entries in BioLiP: 1
Chemical formula: C8 H8 O3
InChI: InChI=1S/C8H8O3/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4,9H,1H3,(H,10,11)
InChIKey: CFXOUQXGRQXUSE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(O)cc(c1)C(O)=O
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1)O)C(=O)O
Name:3-methyl-5-oxidanyl-benzoic acid
ChEMBL: CHEMBL2146905
ZINC: ZINC000001646464
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).