BioLiP

PDB

BioLiP

PDB CCD ID:

A1EGH

Number of entries in BioLiP:

Chemical formula:

C17 H34 O9

InChI:

InChI=1S/C17H34O9/c1-11(20)26-17(9-13(22)3-5-19)10-16(25)8-15(24)7-14(23)6-12(21)2-4-18/h12-19,21-25H,2-10H2,1H3/t12-,13-,14-,15+,16-,17-/m0/s1

InChIKey:

QTUYODIOALURPJ-LTAJLKHCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)O[C@@H](C[C@H](CCO)O)C[C@H](C[C@@H](C[C@H](C[C@H](CCO)O)O)O)O
OpenEye OEToolkits 2.0.7	CC(=O)OC(CC(CCO)O)CC(CC(CC(CC(CCO)O)O)O)O
CACTVS 3.385	CC(=O)O[C@@H](C[C@@H](O)CCO)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)CCO
CACTVS 3.385	CC(=O)O[CH](C[CH](O)CCO)C[CH](O)C[CH](O)C[CH](O)C[CH](O)CCO

Name:

[(3S,5S,7S,9R,11S,13S)-1,3,7,9,11,13,15-heptakis(oxidanyl)pentadecan-5-yl] ethanoate

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).