BioLiP

PDB

BioLiP

PDB CCD ID:

C0X

Number of entries in BioLiP:

Chemical formula:

C20 H35 O7 P

InChI:

InChI=1S/C20H35O7P/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-26-19(20(21)22)15-27-28(23,24-5)25-6/h9,11,13,19H,7-8,10,12,14-15H2,1-6H3,(H,21,22)/b17-11+,18-13+/t19-/m0/s1

InChIKey:

SUINKCORNPNGEZ-JWRVAHHXSA-N

SMILES:

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

Name:

(2S)-3-dimethoxyphosphoryloxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid

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).