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BioLiP

PDB CCD ID: 75I
Number of entries in BioLiP: 2
Chemical formula: C7 H17 O15 P3
InChI: InChI=1S/C7H17O15P3/c8-1-2-3(9)6(21-24(14,15)16)4(10)7(22-25(17,18)19)5(2)20-23(11,12)13/h2-10H,1H2,(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)/t2-,3-,4-,5+,6+,7+/m0/s1
InChIKey: QCSGZYRCELECJV-YQHQLQMSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C@H]1[C@H](O)[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 2.0.7C(C1C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O)O
OpenEye OEToolkits 2.0.7C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O)O
CACTVS 3.385OC[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
Name:DL-6-deoxy-6-hydroxy-methyl-scyllo-inositol 1,2,4-trisphosphate;
[(1R,2S,3S,4R,5S,6R)-2-(hydroxymethyl)-3,5-bis(oxidanyl)-4,6-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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