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BioLiP

PDB CCD ID: 661
Number of entries in BioLiP: 2
Chemical formula: C7 H18 O18 P4
InChI: InChI=1S/C7H18O18P4/c8-5-3(1-21-26(9,10)11)23-4(2-22-27(12,13)14)6(24-28(15,16)17)7(5)25-29(18,19)20/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t3-,4+,5-,6+,7+/m0/s1
InChIKey: MPSXELYGZWCBKU-PJEQPVAWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@H]1[C@H](CO[P](O)(O)=O)O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O
OpenEye OEToolkits 2.0.7C([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O
OpenEye OEToolkits 2.0.7C(C1C(C(C(C(O1)COP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O
CACTVS 3.385O[CH]1[CH](CO[P](O)(O)=O)O[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
Name:beta-D-glucopyranosylmethanol 3,4,6,1'-tetrakisphosphate;
[(2S,3S,4R,5R,6R)-3-oxidanyl-4,5-diphosphonooxy-6-(phosphonooxymethyl)oxan-2-yl]methyl 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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