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BioLiP

PDB CCD ID: 7I8
Number of entries in BioLiP: 2
Chemical formula: C7 H18 O18 P4
InChI: InChI=1S/C7H18O18P4/c8-3-2(1-22-26(10,11)12)5(23-27(13,14)15)7(25-29(19,20)21)4(9)6(3)24-28(16,17)18/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)/t2-,3-,4-,5+,6+,7+/m0/s1
InChIKey: BQHPCPJMCBCUNO-YQHQLQMSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C(C1C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O)OP(=O)(O)O
CACTVS 3.385O[CH]1[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O[P](O)(O)=O
CACTVS 3.385O[C@H]1[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O[P](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)OP(=O)(O)O
Name:DL-6-deoxy-6-phosphoryloxymethyl-scyllo-inositol 1,2,4-trisphosphate;
[(1R,2S,3R,4S,5S,6R)-2,4-bis(oxidanyl)-3,6-diphosphonooxy-5-(phosphonooxymethyl)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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