BioLiP

PDB

BioLiP

PDB CCD ID:

99C

Number of entries in BioLiP:

Chemical formula:

C12 H18 O8 P2

InChI:

InChI=1S/C12H18O8P2/c1-10-2-4-11(5-3-10)8-12(9-13)6-7-19-22(17,18)20-21(14,15)16/h2-6,13H,7-9H2,1H3,(H,17,18)(H2,14,15,16)/b12-6+

InChIKey:

UZMNPEQMXYMHTH-WUXMJOGZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1)CC(=CCOP(=O)(O)OP(=O)(O)O)CO
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1)C/C(=C\COP(=O)(O)OP(=O)(O)O)/CO
ACDLabs 12.01	OC/C(Cc1ccc(C)cc1)=C/COP(OP(O)(O)=O)(O)=O
CACTVS 3.385	Cc1ccc(CC(CO)=CCO[P](O)(=O)O[P](O)(O)=O)cc1
CACTVS 3.385	Cc1ccc(CC(\CO)=C/CO[P](O)(=O)O[P](O)(O)=O)cc1

Name:

(2E)-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-en-1-yl trihydrogen diphosphate

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).