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BioLiP

PDB CCD ID: 3I2
Number of entries in BioLiP: 2
Chemical formula: C6 H15 O14 P3
InChI: InChI=1S/C6H15O14P3/c7-2-1-3(18-21(9,10)11)4(8)6(20-23(15,16)17)5(2)19-22(12,13)14/h2-8H,1H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)/t2-,3-,4+,5-,6-/m1/s1
InChIKey: GHYKQXTYUPPQMF-VFUOTHLCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[CH]1C[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
CACTVS 3.385O[C@@H]1C[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O
OpenEye OEToolkits 2.0.7C1C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O
OpenEye OEToolkits 2.0.7C1[C@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O
Name:D-3-deoxy-myo-inositol 1,4,6-trisphosphate;
[(1R,2S,3R,4R,5R)-2,5-bis(oxidanyl)-3,4-diphosphonooxy-cyclohexyl] dihydrogen phosphate
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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