BioLiP

PDB

BioLiP

PDB CCD ID:

WR6

Number of entries in BioLiP:

Chemical formula:

C40 H79 O10 P

InChI:

InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37-,38-/m1/s1

InChIKey:

QVTMHGKJALUQCM-XPSQVAKYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC[C@@H](CO)O
CACTVS 3.385	CCCCCCCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OC[CH](O)CO
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCC(CO)O
CACTVS 3.385	CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OC[C@H](O)CO

Name:

[(2~{R})-1-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-3-undecanoyloxy-propan-2-yl] tricosanoate

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).