SEQ2FUN

BioLiP

PDB CCD ID: 4IA
Number of entries in BioLiP: 2
Chemical formula: C10 H12 O2
InChI: InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
InChIKey: CKMXAIVXVKGGFM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1ccc(cc1)C(O)=O
OpenEye OEToolkits 2.0.5CC(C)c1ccc(cc1)C(=O)O
Name:4-propan-2-ylbenzoic acid
ChEMBL: CHEMBL116158
ZINC: ZINC000000151915
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).