BioLiP

PDB

BioLiP

PDB CCD ID:

9R2

Number of entries in BioLiP:

Chemical formula:

C22 H42 O7

InChI:

InChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(23)28-16-17-19(24)20(25)21(26)22(27)29-17/h17,19-22,24-27H,2-16H2,1H3/t17-,19-,20+,21+,22+/m1/s1

InChIKey:

JTWNPFJEQQORKD-ICGSVKGVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)O)O)O)O
CACTVS 3.385	CCCCCCCCCCCCCCCC(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.385	CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6	CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O

Name:

[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl hexadecanoate

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).