SEQ2FUN

BioLiP

PDB CCD ID: OCA
Number of entries in BioLiP: 109
Chemical formula: C8 H16 O2
InChI: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
InChIKey: WWZKQHOCKIZLMA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)O
CACTVS 3.341CCCCCCCC(O)=O
Name:OCTANOIC ACID (CAPRYLIC ACID)
ChEMBL: CHEMBL324846
DrugBank: DB04519
ZINC: ZINC000001530416
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).