BioLiP

PDB

BioLiP

PDB CCD ID:

TRT

Number of entries in BioLiP:

106

Chemical formula:

C21 H36 O4

InChI:

InChI=1S/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3

InChIKey:

HEUDUECKTWTQQR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOC
CACTVS 3.341	COCCOCCOCCOc1ccc(cc1)C(C)(C)CC(C)(C)C
OpenEye OEToolkits 1.5.0	CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOC

Name:

FRAGMENT OF TRITON X-100;
1-{2-[2-(2-METHOXYETHOXY)ETHOXY]ETHOXY}-4-(1,1,3,3-TETRAMETHYLBUTYL)BENZENE

DrugBank:

DB02080

ZINC:

ZINC000005885272

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).