SEQ2FUN

BioLiP

PDB CCD ID: A1JTY
Number of entries in BioLiP: 2
Chemical formula: C19 H36 O5
InChI: InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)
InChIKey: HYHMLYSLQUKXKP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(CCCCCC(O)CCCCCC(C)(C)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(CCCCCC(CCCCCC(C)(C)C(=O)O)O)C(=O)O
Name:Bempedoic acid;
2,2,14,14-tetramethyl-8-oxidanyl-pentadecanedioic acid
ChEMBL: CHEMBL3545313
DrugBank: DB11936
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).