BioLiP

PDB

BioLiP

PDB CCD ID:

P6L

Number of entries in BioLiP:

Chemical formula:

C40 H75 O10 P

InChI:

InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h18,20,22,24,37-38,41-42H,3-17,19,21,23,25-36H2,1-2H3,(H,45,46)/b20-18+,24-22-/t37-,38+/m1/s1

InChIKey:

WLVNRDXLPAAELE-GDRYEXQRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCCCCCCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCC=CCCCCCCCCC
CACTVS 3.341	CCCCCCCCC/C=C/CCCCCCC(=O)OC[C@@H](CO[P@@](O)(=O)OC[C@H](O)CO)OC(=O)CCCC\C=C/CCCCCCCCC
ACDLabs 10.04	O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCCC/C=C/CCCCCCCCC)CCCC\C=C/CCCCCCCCC
OpenEye OEToolkits 1.5.0	CCCCCCCCCC=CCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OC[C@@H](CO)O)OC(=O)CCCCC=CCCCCCCCCC
CACTVS 3.341	CCCCCCCCCC=CCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCC=CCCCCCCCCC

Name:

(2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)-OCTADEC-8-ENOATE

ZINC:

ZINC000098209291

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).