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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.. . 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.. . 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.. . 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.. . 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.. . 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.. . 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.. . 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.. . 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.. . 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