BioLiP

PDB

BioLiP

PDB CCD ID:

9B4

Number of entries in BioLiP:

Chemical formula:

C20 H42 O9

InChI:

InChI=1S/C20H42O9/c1-15(22)6-25-12-20(11-21,13-26-9-18(4)28-7-16(2)23)14-27-10-19(5)29-8-17(3)24/h15-19,21-24H,6-14H2,1-5H3/t15-,16-,17-,18-,19-/m1/s1

InChIKey:

XAZUABIGWFVOAV-FVVUREQNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@H](COCC(CO)(COC[C@@H](C)OC[C@@H](C)O)COC[C@@H](C)OC[C@@H](C)O)O
OpenEye OEToolkits 2.0.6	CC(COCC(CO)(COCC(C)OCC(C)O)COCC(C)OCC(C)O)O
CACTVS 3.385	C[CH](O)COC[C](CO)(COC[CH](C)OC[CH](C)O)COC[CH](C)OC[CH](C)O
CACTVS 3.385	C[C@@H](O)COC[C@](CO)(COC[C@@H](C)OC[C@@H](C)O)COC[C@@H](C)OC[C@@H](C)O
ACDLabs 12.01	CC(COCC(CO)(COCC(C)O)COCC(OCC(O)C)C)OCC(O)C

Name:

(2R,5R,13R,16R)-9-(hydroxymethyl)-9-{[(2R)-2-hydroxypropoxy]methyl}-5,13-dimethyl-4,7,11,14-tetraoxaheptadecane-2,16-diol;
Pentaerythritol propoxylate (5/4 PO/OH)

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).