BioLiP

PDB

BioLiP

PDB CCD ID:

TON

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.341	CC(C)(C)CC(C)(C)c1ccc(OCCOCCO)cc1
OpenEye OEToolkits 1.5.0	CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCO
ACDLabs 10.04	O(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, 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).