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BioLiP

PDB CCD ID: 05E
Number of entries in BioLiP: 3
Chemical formula: C8 H18 N O9 P
InChI: InChI=1S/C8H18NO9P/c9-1-2-16-19(14,15)18-7-6(12)5(11)4(3-10)17-8(7)13/h4-8,10-13H,1-3,9H2,(H,14,15)/t4-,5-,6+,7+,8+/m1/s1
InChIKey: AMJFTSXJOORFJX-HEIBUPTGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCO[P](O)(=O)O[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
CACTVS 3.385NCCO[P](O)(=O)O[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7C(COP(=O)(O)OC1C(C(C(OC1O)CO)O)O)N
OpenEye OEToolkits 2.0.7C(COP(=O)(O)O[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)N
Name:2-azanylethyl [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] 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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