BioLiP

PDB

BioLiP

PDB CCD ID:

3WM

Number of entries in BioLiP:

Chemical formula:

C39 H76 O5

InChI:

InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-22,37-42H,3-18,23-36H2,1-2H3/b21-19-,22-20+/t37-,38+,39-/m0/s1

InChIKey:

OBURSNHVDFVKSA-YKKXEANNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCCCC\C=C/CCCCCC[C@H](O)OC[C@H](CO)O[C@H](O)CCCCCC/C=C/CCCCCCCCC
ACDLabs 12.01	OC(OC(COC(O)CCCCCC\C=C/CCCCCCCCC)CO)CCCCCC/C=C/CCCCCCCCC
OpenEye OEToolkits 1.7.6	CCCCCCCCCC=CCCCCCCC(O)OCC(CO)OC(CCCCCCC=CCCCCCCCCC)O
OpenEye OEToolkits 1.7.6	CCCCCCCCC/C=C\CCCCCC[C@H](O)OC[C@H](CO)O[C@@H](CCCCCC/C=C/CCCCCCCCC)O
CACTVS 3.385	CCCCCCCCCC=CCCCCCC[CH](O)OC[CH](CO)O[CH](O)CCCCCCC=CCCCCCCCCC

Name:

(1S,8E,1'R,8'Z)-1,1'-{[(2S)-3-hydroxypropane-1,2-diyl]bis(oxy)}bisoctadec-8-en-1-ol

ZINC:

ZINC000098208471

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).