SEQ2FUN

BioLiP

PDB CCD ID: QZP
Number of entries in BioLiP: 1
Chemical formula: C11 H14 O2
InChI: InChI=1S/C11H14O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKey: VUBBCFWWSKOHTH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)Cc1ccc(cc1)C(=O)O
CACTVS 3.385CC(C)Cc1ccc(cc1)C(O)=O
ACDLabs 12.01c1c(CC(C)C)ccc(C(O)=O)c1
Name:4-(2-methylpropyl)benzoic acid;
4-isobutylbenzoic acid
ChEMBL: CHEMBL4083814
ZINC: ZINC000001673971
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).