SEQ2FUN

BioLiP

PDB CCD ID: HX1
Number of entries in BioLiP: 1
Chemical formula: C11 H14 O2
InChI: InChI=1S/C11H14O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H,12,13)
InChIKey: JFKUBRAOUZEZSL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCc1ccc(cc1)C(O)=O
ACDLabs 12.01O=C(O)c1ccc(CCCC)cc1
OpenEye OEToolkits 2.0.7CCCCc1ccc(cc1)C(=O)O
Name:4-butylbenzoic acid
ChEMBL: CHEMBL116157
ZINC: ZINC000002022964
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).