SEQ2FUN

BioLiP

PDB CCD ID: AI7
Number of entries in BioLiP: 3
Chemical formula: C14 H20 O3
InChI: InChI=1S/C14H20O3/c1-2-3-4-5-6-10-17-13-9-7-8-12(11-13)14(15)16/h7-9,11H,2-6,10H2,1H3,(H,15,16)
InChIKey: FOFZVIUYGPBWLV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCOc1cccc(c1)C(=O)O
CACTVS 3.341CCCCCCCOc1cccc(c1)C(O)=O
ACDLabs 10.04O=C(O)c1cc(OCCCCCCC)ccc1
Name:3-(heptyloxy)benzoic acid;
3-heptyloxybenzoate
ChEMBL: CHEMBL1161949
DrugBank: DB07355
ZINC: ZINC000014980578
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).