HARIBOSS

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

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

20846107

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. . 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