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BioLiP

PDB CCD ID: M2F
Number of entries in BioLiP: 2
Chemical formula: C12 H13 F N2 O9
InChI: InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9+,10-,11-,12-/m1/s1
InChIKey: UFSBFVZQJZMIOU-IYKVGLELSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1F)CO)c([N+]([O-])=O)c2
OpenEye OEToolkits 1.6.1c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)F
OpenEye OEToolkits 1.6.1c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)F
CACTVS 3.352OC[CH]1O[CH](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[CH](F)[CH](O)[CH]1O
CACTVS 3.352OC[C@H]1O[C@@H](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[C@@H](F)[C@@H](O)[C@@H]1O
Name:2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-mannopyranoside;
2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-mannoside;
2,4-dinitrophenyl 2-deoxy-2-fluoro-D-mannoside;
2,4-dinitrophenyl 2-deoxy-2-fluoro-mannoside
DrugBank: DB08158
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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