BioLiP

PDB

BioLiP

PDB CCD ID:

ER0

Number of entries in BioLiP:

Chemical formula:

C26 H52 O5

InChI:

InChI=1S/C26H52O5/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(5)16-9-17-26(30)31-19-25(29)24(28)18-27/h20-25,27-29H,6-19H2,1-5H3/t21-,22-,23-,24+,25-/m1/s1

InChIKey:

RSTFOCYJXCUQHZ-UUFXTFJOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(=O)OCC(C(CO)O)O
CACTVS 3.385	CC(C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCCC(=O)OC[CH](O)[CH](O)CO
OpenEye OEToolkits 2.0.7	C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCCC(=O)OC[C@H]([C@H](CO)O)O
CACTVS 3.385	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(=O)OC[C@@H](O)[C@@H](O)CO

Name:

[(2~{R},3~{S})-2,3,4-tris(oxidanyl)butyl] (5~{R},9~{R},13~{R})-5,9,13,17-tetramethyloctadecanoate

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).