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BioLiP

PDB CCD ID: POQ
Number of entries in BioLiP: 0
Chemical formula: C16 H33 O20 P3
InChI: InChI=1S/C16H33O20P3/c1-3-29-38(25,26)35-13-11(19)9(17)7(33-15(13)21)5-31-37(23,24)32-6-8-10(18)12(20)14(16(22)34-8)36-39(27,28)30-4-2/h7-22H,3-6H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t7-,8?,9-,10-,11+,12+,13-,14-,15-,16-/m1/s1
InChIKey: QTCHWELPTUAUQX-ASCZGESISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOP(=O)(O)OC1C(C(C(OC1O)COP(=O)(O)OCC2C(C(C(C(O2)O)OP(=O)(O)OCC)O)O)O)O
ACDLabs 10.04O=P(O)(OCC)OC1C(O)C(O)C(OC1O)COP(=O)(O)OCC2OC(O)C(OP(=O)(O)OCC)C(O)C2O
CACTVS 3.341CCO[P](O)(=O)O[CH]1[CH](O)O[CH](CO[P](O)(=O)OC[CH]2O[CH](O)[CH](O[P](O)(=O)OCC)[CH](O)[CH]2O)[CH](O)[CH]1O
CACTVS 3.341CCO[P@](O)(=O)O[C@H]1[C@H](O)O[C@@H](CO[P@@](O)(=O)OC[C@H]2O[C@@H](O)[C@H](O[P@](O)(=O)OCC)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0CCO[P@@](=O)(O)O[C@@H]1[C@H]([C@@H](C(O[C@H]1O)COP(=O)(O)OCC2[C@H]([C@@H]([C@H]([C@@H](O2)O)O[P@@](=O)(O)OCC)O)O)O)O
Name:BIS(((3S,4S,5R,6R)-5-(ETHYL(PHOSPHORYLOXY))-3,4,6-TRIHYDROXY-TETRAHYDRO-2H-PYRAN-2-YL)METHYL) HYDROGEN 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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