BioLiP

PDB

BioLiP

PDB CCD ID:

83B

Number of entries in BioLiP:

Chemical formula:

C10 H22 O7 P2

InChI:

InChI=1S/C10H22O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,10H,4,6-8H2,1-3H3,(H,14,15)(H2,11,12,13)/t10-/m0/s1

InChIKey:

MDPFRHMROKBMSH-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](CCO[P](O)(=O)O[P](O)(O)=O)CCC=C(C)C
OpenEye OEToolkits 2.0.7	CC(CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.385	C[C@H](CCO[P](O)(=O)O[P](O)(O)=O)CCC=C(C)C
OpenEye OEToolkits 2.0.7	C[C@@H](CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O

Name:

[(3S)-3,7-dimethyloct-6-enyl] phosphono hydrogen phosphate

ChEMBL:

CHEMBL4091122

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).