SEQ2FUN

BioLiP

PDB CCD ID: 02Q
Number of entries in BioLiP: 2
Chemical formula: C10 H12 O2
InChI: InChI=1S/C10H12O2/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKey: JIRKNEAMPYVPTD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1ccccc1CCC(=O)O
ACDLabs 12.01O=C(O)CCc1ccccc1C
CACTVS 3.370Cc1ccccc1CCC(O)=O
Name:3-(2-methylphenyl)propanoic acid
ChEMBL: CHEMBL2252086
ZINC: ZINC000000396095
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).