HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 1F2

Identifiers

  • Canonical SMILES: 
    CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCC[C@@H]2c3cccnc3)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]5NC(=O)O[C@]15C)OC
  • IUPAC name: 
    (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-2-(pyridin-3-yl)pyrrolidine-1-carboxylate
  • InChi: 
    InChI=1S/C41H64N4O11/c1-12-30-41(8)34(43-38(49)56-41)24(4)31(46)22(2)20-40(7,51-11)35(55-37-32(47)29(44(9)10)19-23(3)52-37)25(5)33(26(6)36(48)53-30)54-39(50)45-18-14-16-28(45)27-15-13-17-42-21-27/h13,15,17,21-26,28-30,32-35,37,47H,12,14,16,18-20H2,1-11H3,(H,43,49)/t22-,23-,24+,25+,26-,28-,29+,30-,32-,33+,34-,35-,37+,40-,41-/m1/s1
  • InChiKey: 
    QMAYKVIDQIRQBR-XPYOOJRRSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

70789299 CHEMBL2338711

RNA-SM complexes

PDB code Deposition date Reference publication
4io9 Jan. 7, 2013 Magee Thomas V., Han Seungil, McCurdy Sandra P., Nguyen Thuy-Trinh, Granskog Karl, Marr Eric S., Maguire Bruce A., Huband Michael D., Chen Jinshan Michael, Subashi Timothy A., Shanmugasundaram Veerabahu. . Novel 3-O-carbamoyl erythromycin A derivatives (carbamolides) with activity against resistant staphylococcal and streptococcal isolates Bioorganic & Medicinal Chemistry Letters

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 788.97 g/mol
HBA not available
HBD not available
HBA + HBD
AlogP not available
TPSA not available
RB not available

Radar chart