HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 1F3

Identifiers

  • Canonical SMILES: 
    CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C=CC[C@@H]2c3ccc(NC(C)=O)cc3)[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-[4-(acetylamino)phenyl]-2,3-dihydro-1H-pyrrole-1-carboxylate
  • InChi: 
    InChI=1S/C44H66N4O12/c1-13-33-44(9)37(46-41(53)60-44)25(4)34(50)23(2)22-43(8,55-12)38(59-40-35(51)32(47(10)11)21-24(3)56-40)26(5)36(27(6)39(52)57-33)58-42(54)48-20-14-15-31(48)29-16-18-30(19-17-29)45-28(7)49/h14,16-20,23-27,31-33,35-38,40,51H,13,15,21-22H2,1-12H3,(H,45,49)(H,46,53)/t23-,24-,25+,26+,27-,31-,32+,33-,35-,36+,37-,38-,40+,43-,44-/m1/s1
  • InChiKey: 
    ZKTKUJCCBJLCJA-RDDSPYQVSA-N
  • SMARTS: 
    [#6]-[#6]-[#6@H]1-[#8]-[#6](=[#8])-[#6@H](-[#6])-[#6@@H](-[#8]-[#6](=[#8])-[#7]2-[#6]=[#6]-[#6]-[#6@@H]-2-[#6]2:[#6]:[#6]:[#6](-[#7]-[#6](-[#6])=[#8]):[#6]:[#6]:2)-[#6@H](-[#6])-[#6@@H](-[#8]-[#6@@H]2-[#8]-[#6@H](-[#6])-[#6]-[#6@@H](-[#6@H]-2-[#8])-[#7](-[#6])-[#6])-[#6@@](-[#6])(-[#6]-[#6@@H](-[#6])-[#6](=[#8])-[#6@H](-[#6])-[#6@H]2-[#7]-[#6](=[#8])-[#8]-[#6@]-1-2-[#6])-[#8]-[#6]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

137347956

RNA-SM complexes

PDB code Deposition date Reference publication
4ioa 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 842.47 g/mol
HBA 13
HBD 3
HBA + HBD
AlogP 5.33
TPSA 191.50
RB 8

Radar chart