BioLiP

PDB

BioLiP

PDB CCD ID:

OZ2

Number of entries in BioLiP:

Chemical formula:

C37 H69 O10 P

InChI:

InChI=1S/C37H69O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-36(40)44-32-35(33-46-48(42,43)45-31-34(39)30-38)47-37(41)29-27-25-23-20-14-12-10-8-6-4-2/h14,16-17,20,34-35,38-39H,3-13,15,18-19,21-33H2,1-2H3,(H,42,43)/b17-16-,20-14-/t34-,35+/m0/s1

InChIKey:

YOPHQENQMRACBJ-BMAOJOIDSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCC=CCCCCCC
CACTVS 3.370	CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@@H](O)CO)OC(=O)CCCC\C=C/CCCCCC
OpenEye OEToolkits 1.7.0	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCC=CCCCCCC
OpenEye OEToolkits 1.7.0	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@H](CO)O)OC(=O)CCCC/C=C\CCCCCC
ACDLabs 12.01	O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCC\C=C/CCCCCC

Name:

(2R)-3-{[(R)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-[(6Z)-tridec-6-enoyloxy]propyl (9Z)-octadec-9-enoate

ZINC:

ZINC000058650962

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).