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BioLiP

PDB CCD ID: T8K
Number of entries in BioLiP: 0
Chemical formula: C10 H19 N3 O11 Ru
InChI: InChI=1S/C10H16N2O5.NO3.3H2O.Ru/c1-11-2-3-12(5-11)10-9(16)8(15)7(14)6(4-13)17-10;2-1(3)4;;;;/h2-3,6-10,13-16H,4H2,1H3;;3*1H2;/q+1;-1;;;;+4/p-3/t6-,7+,8+,9-,10-;;;;;/m1...../s1
InChIKey: YHWXYWLAKQRSBE-BYNJHPACSA-K
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc[n+](c1[Ru](O)(O)(O)O[N+](=O)[O-])C2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
OpenEye OEToolkits 2.0.7Cn1cc[n+](c1[Ru](O)(O)(O)O[N+](=O)[O-])C2C(C(C(C(O2)CO)O)O)O
CACTVS 3.385Cn1cc[n+]([CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)c1[Ru](O)(O)(O)O[N+]([O-])=O
CACTVS 3.385Cn1cc[n+]([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1[Ru](O)(O)(O)O[N+]([O-])=O
Name:[1-[(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-methyl-imidazol-1-ium-2-yl]-nitrooxy-tris(oxidanyl)ruthenium;
(4'~{R},6'~{S},7'~{S})-17'-fluoranyl-4',6'-dimethyl-13'-[(4~{S})-4-methyl-2-oxidanylidene-1,3-oxazolidin-3-yl]spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
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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