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BioLiP

PDB CCD ID: P2I
Number of entries in BioLiP: 0
Chemical formula: C13 H22 O13 P
InChI: InChI=1S/C13H23O13P/c1-5(14)23-3-7(25-6(2)15)4-24-27(21,22)26-13-11(19)9(17)8(16)10(18)12(13)20/h7-13,16-20H,3-4H2,1-2H3,(H,21,22)/p-1/t7-,8-,9-,10+,11+,12-,13-/m0/s1
InChIKey: WCCWBLFRGXINLH-IKRGOOTDSA-M
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OCC(OC(=O)C)COP([O-])(=O)OC1C(O)C(O)C(O)C(O)C1O)C
OpenEye OEToolkits 1.5.0CC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)C
OpenEye OEToolkits 1.5.0CC(=O)OC[C@@H](CO[P@@](=O)([O-])OC1[C@H]([C@@H](C([C@@H]([C@H]1O)O)O)O)O)OC(=O)C
CACTVS 3.341CC(=O)OC[CH](CO[P]([O-])(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(C)=O
CACTVS 3.341CC(=O)OC[C@@H](CO[P]([O-])(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(C)=O
Name:1,2-DIACETOYL-SN-GLYCERO-3-PHOSPHOINOSITOL
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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