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BioLiP

PDB CCD ID: B72
Number of entries in BioLiP: 5
Chemical formula: C20 H24 O4
InChI: InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
InChIKey: QNAZTOHXCZPOSA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O
OpenEye OEToolkits 1.6.1Cc1cc(cc(c1Cc2ccc(c(c2)C(C)C)O)C)OCC(=O)O
Name:{4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid
ChEMBL: CHEMBL107400
DrugBank: DB07425
ZINC: ZINC000013475083
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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