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Harnessing RIBOnucleic acid - Small molecules Structures

Compound D2C

Identifiers

  • Canonical SMILES: 
    CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4[C@H](O)[C@@H]3[C@@H](O)[C@@H]2C(=O)[C@H](C(N)=O)C1=O
  • IUPAC name: 
    (2S,4S,4aR,5aS,6S,11R,11aS,12R,12aR)-7-chloro-4-(dimethylamino)-6,10,11,12-tetrahydroxy-1,3-dioxo-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-2-carboxamide
  • InChi: 
    InChI=1S/C21H25ClN2O7/c1-24(2)15-6-5-7-11(17(27)10(6)19(29)14(20(15)30)21(23)31)18(28)13-9(25)4-3-8(22)12(13)16(7)26/h3-4,6-7,10-11,14-18,25-28H,5H2,1-2H3,(H2,23,31)/t6-,7+,10-,11+,14+,15+,16+,17+,18-/m1/s1
  • InChiKey: 
    DMSXRSJJYGANOR-VAVXRSHRSA-N
  • SMARTS: 
    [#6]-[#7](-[#6])-[#6@H]1-[#6@@H]2-[#6]-[#6@@H]3-[#6@H](-[#8])-[#6]4:[#6](-[#17]):[#6]:[#6]:[#6](-[#8]):[#6]:4-[#6@H](-[#8])-[#6@@H]-3-[#6@@H](-[#8])-[#6@@H]-2-[#6](=[#8])-[#6@H](-[#6](-[#7])=[#8])-[#6]-1=[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 20846107 PDB Logo D2C

RNA-SM complexes

PDB code Deposition date Reference publication
2f4v Nov. 24, 2005 Murray James B., Meroueh Samy O., Russell Rupert J.M., Lentzen Georg, Haddad Jalal, Mobashery Shahriar. 2006. Interactions of Designer Antibiotics and the Bacterial Ribosomal Aminoacyl-tRNA Site Chemistry & Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 452.14 g/mol
HBA 8
HBD 5
HBA + HBD
AlogP -0.46
TPSA 161.39
RB 2

Radar chart