BioLiP

PDB

BioLiP

PDB CCD ID:

2WM

Number of entries in BioLiP:

Chemical formula:

C39 H78 O5

InChI:

InChI=1S/C39H78O5/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/h19,21,37-42H,3-18,20,22-36H2,1-2H3/b21-19+/t37-,38-,39-/m0/s1

InChIKey:

IYPOYOCNVQYKRB-UUYGCZLBSA-N

SMILES:

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

Name:

(1S,8E)-1-{[(2S)-3-hydroxy-2-{[(1S)-1-hydroxyoctadecyl]oxy}propyl]oxy}octadec-8-en-1-ol

ZINC:

ZINC000098208340

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).