BioLiP

PDB

BioLiP

PDB CCD ID:

7B5

Number of entries in BioLiP:

Chemical formula:

C21 H37 O7 P

InChI:

InChI=1S/C21H37O7P/c1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-27-20(21(22)24-5)16-28-29(23,25-6)26-7/h10,12,14,20H,8-9,11,13,15-16H2,1-7H3/b18-12+,19-14-/t20-/m1/s1

InChIKey:

KGEZAZGNLOIEBB-KXPRUBRRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)[C@@H](CO[P](=O)(OC)OC)OC\C=C(C)/CC\C=C(C)\CCC=C(C)C
CACTVS 3.385	COC(=O)[CH](CO[P](=O)(OC)OC)OCC=C(C)CCC=C(C)CCC=C(C)C
OpenEye OEToolkits 2.0.6	CC(=CCCC(=CCCC(=CCOC(COP(=O)(OC)OC)C(=O)OC)C)C)C
OpenEye OEToolkits 2.0.6	CC(=CCC/C(=C/CC/C(=C\CO[C@H](COP(=O)(OC)OC)C(=O)OC)/C)/C)C

Name:

methyl (2R)-3-dimethoxyphosphoryloxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate

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).