HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound YQM

Identifiers

  • Canonical SMILES: 
    CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(F)cc(NC(=O)CN5CCCC5)c(O)c4C(=C3C(=O)[C@]2(O)C(=C(C(N)=O)C1=O)O)O
  • IUPAC name: 
    (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(pyrrolidin-1-yl)acetamido]-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide
  • InChi: 
    InChI=1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34-35,38,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20-,27-/m0/s1
  • InChiKey: 
    AKLMFDDQCHURPW-ISIOAQNYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

54726192 CHEMBL4597183

RNA-SM complexes

PDB code Deposition date Reference publication
7m4u March 22, 2021 Zhang Zhemin, Morgan Christopher E., Bonomo Robert A., Yu Edward W.. . Cryo-EM Determination of Eravacycline-Bound Structures of the Ribosome and the Multidrug Efflux Pump AdeJ of Acinetobacter baumannii mBio
7m4w March 22, 2021 Zhang Zhemin, Morgan Christopher E., Bonomo Robert A., Yu Edward W.. . Cryo-EM Determination of Eravacycline-Bound Structures of the Ribosome and the Multidrug Efflux Pump AdeJ of Acinetobacter baumannii mBio
7m4x March 22, 2021 Zhang Zhemin, Morgan Christopher E., Bonomo Robert A., Yu Edward W.. . Cryo-EM Determination of Eravacycline-Bound Structures of the Ribosome and the Multidrug Efflux Pump AdeJ of Acinetobacter baumannii mBio
7m4y March 22, 2021 Zhang Zhemin, Morgan Christopher E., Bonomo Robert A., Yu Edward W.. . Cryo-EM Determination of Eravacycline-Bound Structures of the Ribosome and the Multidrug Efflux Pump AdeJ of Acinetobacter baumannii mBio
8cf8 Feb. 3, 2023 Paternoga Helge, Crowe-McAuliffe Caillan, Bock Lars V., Koller Timm O., Morici Martino, Beckert Bertrand, Myasnikov Alexander G., Grubmüller Helmut, Nováček Jiří, Wilson Daniel N.. . Structural conservation of antibiotic interaction with ribosomes Nature Structural & Molecular Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 558.21 g/mol
HBA 10
HBD 6
HBA + HBD
AlogP 0.14
TPSA 193.73
RB 5

Radar chart