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BioLiP

PDB CCD ID: TON
Number of entries in BioLiP: 10
Chemical formula: C18 H30 O3
InChI: InChI=1S/C18H30O3/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9,19H,10-14H2,1-5H3
InChIKey: LBCZOTMMGHGTPH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)(C)CC(C)(C)c1ccc(OCCOCCO)cc1
OpenEye OEToolkits 1.5.0CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCO
ACDLabs 10.04O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCO
Name:2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}ETHANOL
ChEMBL: CHEMBL1236356
ZINC: ZINC000002030966
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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