SEQ2FUN

BioLiP

PDB CCD ID: 4TX
Number of entries in BioLiP: 4
Chemical formula: C15 H22 O3
InChI: InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)
InChIKey: HEMJJKBWTPKOJG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(OCCCC(C(=O)O)(C)C)c(ccc1C)C
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1)OCCCC(C)(C)C(=O)O)C
CACTVS 3.385Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1
Name:5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid
ChEMBL: CHEMBL457
DrugBank: DB01241
ZINC: ZINC000001530641
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).