BioLiP

PDB

BioLiP

PDB CCD ID:

2DE

Number of entries in BioLiP:

Chemical formula:

C14 H26 O7 P2

InChI:

InChI=1S/C14H26O7P2/c1-13(2)9-8-11-14(3)10-6-4-5-7-12-20-23(18,19)21-22(15,16)17/h5,7,9-10H,4,6,8,11-12H2,1-3H3,(H,18,19)(H2,15,16,17)/b7-5+,14-10+

InChIKey:

AFSHNJXUHHFZPQ-XOBXVUKQSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(C)=CCC/C(C)=C/CC/C=C/CO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.0	CC(=CCC/C(=C/CC/C=C/CO[P@](=O)(O)OP(=O)(O)O)/C)C
CACTVS 3.370	CC(C)=CCCC(C)=CCCC=CCO[P](O)(=O)O[P](O)(O)=O
ACDLabs 12.01	O=P(O)(O)OP(=O)(OC/C=C/CC\C=C(/C)CC\C=C(/C)C)O
OpenEye OEToolkits 1.7.0	CC(=CCCC(=CCCC=CCOP(=O)(O)OP(=O)(O)O)C)C

Name:

(2E,6E)-7,11-dimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate

ChEMBL:

CHEMBL1229905

ZINC:

ZINC000013542325

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).