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BioLiP

PDB CCD ID: 22H
Number of entries in BioLiP: 4
Chemical formula: C11 H22 N O11 P
InChI: InChI=1S/C11H22NO11P/c1-5(11(17)18)23-10(7(3-13)12-6(2)14)9(16)8(15)4-22-24(19,20)21/h5,7-10,13,15-16H,3-4H2,1-2H3,(H,12,14)(H,17,18)(H2,19,20,21)/t5-,7+,8-,9-,10-/m1/s1
InChIKey: JLFWJRHCFGCYAT-TVVSKHENSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](C(=O)O)O[C@H]([C@H](CO)NC(=O)C)[C@@H]([C@@H](COP(=O)(O)O)O)O
OpenEye OEToolkits 1.7.6CC(C(=O)O)OC(C(CO)NC(=O)C)C(C(COP(=O)(O)O)O)O
CACTVS 3.385C[CH](O[CH]([CH](O)[CH](O)CO[P](O)(O)=O)[CH](CO)NC(C)=O)C(O)=O
CACTVS 3.385C[C@@H](O[C@@H]([C@H](O)[C@H](O)CO[P](O)(O)=O)[C@H](CO)NC(C)=O)C(O)=O
ACDLabs 12.01O=P(OCC(O)C(O)C(OC(C(=O)O)C)C(NC(=O)C)CO)(O)O
Name:2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-D-glucitol
ZINC: ZINC000098208083
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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