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Harnessing RIBOnucleic acid - Small molecules Structures

Compound 80P

Identifiers

  • Canonical SMILES: 
    CCN(CC)[C@H]1[C@@H]2C[C@@H]3Cc4c(c(O)cc([C@@H]5CCCN5)c4C(F)(F)F)C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O
  • IUPAC name: 
    (4S,4aS,5aR,12aS)-4-(diethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
  • InChi: 
    InChI=1S/C28H32F3N3O7/c1-3-34(4-2)21-14-9-11-8-13-18(16(35)10-12(15-6-5-7-33-15)20(13)28(29,30)31)22(36)17(11)24(38)27(14,41)25(39)19(23(21)37)26(32)40/h10-11,14-15,21,33,35,37-38,41H,3-9H2,1-2H3,(H2,32,40)/t11-,14-,15-,21-,27-/m0/s1
  • InChiKey: 
    IDWTZCZXXFOLNV-DOYYSQEVSA-N
  • SMARTS: 
    [#6]-[#6]-[#7](-[#6]-[#6])-[#6@H]1-[#6@@H]2-[#6]-[#6@@H]3-[#6]-[#6]4:[#6](:[#6](-[#8]):[#6]:[#6](-[#6@@H]5-[#6]-[#6]-[#6]-[#7]-5):[#6]:4-[#6](-[#9])(-[#9])-[#9])-[#6](=[#8])-[#6]-3=[#6](-[#8])-[#6@]-2(-[#8])-[#6](=[#8])-[#6](=[#6]-1-[#8])-[#6](-[#7])=[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PDB Logo 80P

RNA-SM complexes

PDB code Deposition date Reference publication
7ryf Aug. 25, 2021 Morgan Christopher E., Zhang Zhemin, Bonomo Robert A., Yu Edward W.. 2022. An Analysis of the Novel Fluorocycline TP-6076 Bound to Both the Ribosome and Multidrug Efflux Pump AdeJ from Acinetobacter baumannii mBio
7ryf Aug. 25, 2021 Morgan Christopher E., Zhang Zhemin, Bonomo Robert A., Yu Edward W.. 2022. An Analysis of the Novel Fluorocycline TP-6076 Bound to Both the Ribosome and Multidrug Efflux Pump AdeJ from Acinetobacter baumannii mBio
7ryf Aug. 25, 2021 Morgan Christopher E., Zhang Zhemin, Bonomo Robert A., Yu Edward W.. 2022. An Analysis of the Novel Fluorocycline TP-6076 Bound to Both the Ribosome and Multidrug Efflux Pump AdeJ from Acinetobacter baumannii mBio
7ryg Aug. 25, 2021 Morgan Christopher E., Zhang Zhemin, Bonomo Robert A., Yu Edward W.. 2022. An Analysis of the Novel Fluorocycline TP-6076 Bound to Both the Ribosome and Multidrug Efflux Pump AdeJ from Acinetobacter baumannii mBio
7ryg Aug. 25, 2021 Morgan Christopher E., Zhang Zhemin, Bonomo Robert A., Yu Edward W.. 2022. An Analysis of the Novel Fluorocycline TP-6076 Bound to Both the Ribosome and Multidrug Efflux Pump AdeJ from Acinetobacter baumannii mBio
7ryg Aug. 25, 2021 Morgan Christopher E., Zhang Zhemin, Bonomo Robert A., Yu Edward W.. 2022. An Analysis of the Novel Fluorocycline TP-6076 Bound to Both the Ribosome and Multidrug Efflux Pump AdeJ from Acinetobacter baumannii mBio
7ryh Aug. 25, 2021 Morgan Christopher E., Zhang Zhemin, Bonomo Robert A., Yu Edward W.. 2022. An Analysis of the Novel Fluorocycline TP-6076 Bound to Both the Ribosome and Multidrug Efflux Pump AdeJ from Acinetobacter baumannii mBio
7ryh Aug. 25, 2021 Morgan Christopher E., Zhang Zhemin, Bonomo Robert A., Yu Edward W.. 2022. An Analysis of the Novel Fluorocycline TP-6076 Bound to Both the Ribosome and Multidrug Efflux Pump AdeJ from Acinetobacter baumannii mBio
7ryh Aug. 25, 2021 Morgan Christopher E., Zhang Zhemin, Bonomo Robert A., Yu Edward W.. 2022. An Analysis of the Novel Fluorocycline TP-6076 Bound to Both the Ribosome and Multidrug Efflux Pump AdeJ from Acinetobacter baumannii mBio

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 579.22 g/mol
HBA 9
HBD 6
HBA + HBD
AlogP 2.34
TPSA 173.42
RB 5

Radar chart