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BioLiP

PDB CCD ID: VJ4
Number of entries in BioLiP: 0
Chemical formula: C22 H44 N O11 P
InChI: InChI=1S/C22H44NO11P/c1-3-5-7-8-9-10-11-15(32-18(26)12-6-4-2)13-17(25)23-19-20(27)21(34-35(29,30)31)16(14-24)33-22(19)28/h15-17,19-25,27-28H,3-14H2,1-2H3,(H2,29,30,31)/t15-,16-,17+,19-,20-,21-,22-/m1/s1
InChIKey: IXXWGAPLUMTSOK-GHZJMGJXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCC[C@H](C[C@H](O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@@H]1O)OC(=O)CCCC
OpenEye OEToolkits 2.0.7CCCCCCCCC(CC(NC1C(C(C(OC1O)CO)OP(=O)(O)O)O)O)OC(=O)CCCC
OpenEye OEToolkits 2.0.7CCCCCCCC[C@H](C[C@@H](N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)OP(=O)(O)O)O)O)OC(=O)CCCC
ACDLabs 12.01N(C(CC(OC(=O)CCCC)CCCCCCCC)O)C1C(OC(C(OP(O)(=O)O)C1O)CO)O
CACTVS 3.385CCCCCCCC[CH](C[CH](O)N[CH]1[CH](O)O[CH](CO)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC
Name:2-deoxy-2-{[(1S,3R)-1-hydroxy-3-(pentanoyloxy)undecyl]amino}-4-O-phosphono-alpha-D-glucopyranose
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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