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BioLiP Library

PDB CCD ID: 9HV
Number of entries in BioLiP: 2
Chemical formula: C14 H28 N O12 P
InChI: InChI=1S/C14H28NO12P/c16-3-6-9(19)13(7(4-17)15(6)1-2-28(23,24)25)27-14-12(22)11(21)10(20)8(5-18)26-14/h6-14,16-22H,1-5H2,(H2,23,24,25)/t6-,7-,8-,9-,10-,11+,12-,13-,14-/m1/s1
InChIKey: QLKUMDMMFYIFJS-IDWYSJKESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)N(CC[P](O)(O)=O)[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6C(CP(=O)(O)O)N1C(C(C(C1CO)OC2C(C(C(C(O2)CO)O)O)O)O)CO
OpenEye OEToolkits 2.0.6C(CP(=O)(O)O)N1[C@@H]([C@H]([C@@H]([C@H]1CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)CO
ACDLabs 12.01C1(N(CCP(O)(O)=O)C(CO)C(C1O)OC2C(O)C(C(C(CO)O2)O)O)CO
CACTVS 3.385OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)N(CC[P](O)(O)=O)[CH]2CO)[CH](O)[CH](O)[CH]1O
Name:{2-[(2R,3R,4R,5R)-3-(alpha-D-glucopyranosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]ethyl}phosphonic acid
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)(download the PDF file).
  • 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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