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BioLiP

PDB CCD ID: 99C
Number of entries in BioLiP: 5
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)CC(=CCOP(=O)(O)OP(=O)(O)O)CO
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)C/C(=C\COP(=O)(O)OP(=O)(O)O)/CO
ACDLabs 12.01OC/C(Cc1ccc(C)cc1)=C/COP(OP(O)(O)=O)(O)=O
CACTVS 3.385Cc1ccc(CC(CO)=CCO[P](O)(=O)O[P](O)(O)=O)cc1
CACTVS 3.385Cc1ccc(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, Peter L 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).

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