HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 1F4

Identifiers

  • Canonical SMILES: 
    CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C)(C)C[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,15S,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)-4,4-dimethyl-2-(pyridin-3-yl)pyrrolidine-1-carboxylate
  • InChi: 
    InChI=1S/C43H68N4O11/c1-14-31-43(10)35(45-39(51)58-43)25(4)32(48)23(2)19-42(9,53-13)36(57-38-33(49)29(46(11)12)18-24(3)54-38)26(5)34(27(6)37(50)55-31)56-40(52)47-22-41(7,8)20-30(47)28-16-15-17-44-21-28/h15-17,21,23-27,29-31,33-36,38,49H,14,18-20,22H2,1-13H3,(H,45,51)/t23-,24-,25-,26+,27-,29+,30-,31-,33-,34+,35-,36-,38+,42-,43-/m1/s1
  • InChiKey: 
    VHVKUBLHTMYUJJ-KYRVNRAPSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

70789301

RNA-SM complexes

PDB code Deposition date Reference publication
4ioc 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 817.02 g/mol
HBA not available
HBD not available
HBA + HBD
AlogP not available
TPSA not available
RB not available

Radar chart