HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound VIR

Identifiers

  • Canonical SMILES: 
    CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)C[C@H](O)\C=C(C)\C=C\CNC(=O)\C=C\[C@H]1C)n3
  • IUPAC name: 
    (3R,4R,5E,10E,12E,14S)-14-hydroxy-4,12-dimethyl-3-(1-methylethyl)-8,9,14,15,24,25-hexahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone
  • InChi: 
    InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1
  • InChiKey: 
    DAIKHDNSXMZDCU-FQTGFAPKSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

5459319 CHEMBL1236670 DB01669

RNA-SM complexes

PDB code Deposition date Reference publication
1n8r Nov. 21, 2002 Hansen Jeffrey L., Moore Peter B., Steitz Thomas A.. . Structures of Five Antibiotics Bound at the Peptidyl Transferase Center of the Large Ribosomal Subunit Journal of Molecular Biology
4u25 July 16, 2014 Noeske Jonas, Huang Jian, Olivier Nelson B., Giacobbe Robert A., Zambrowski Mark, Cate Jamie H. D.. . Synergy of Streptogramin Antibiotics Occurs Independently of Their Effects on Translation Antimicrobial Agents and Chemotherapy
4u25 July 16, 2014 Noeske Jonas, Huang Jian, Olivier Nelson B., Giacobbe Robert A., Zambrowski Mark, Cate Jamie H. D.. . Synergy of Streptogramin Antibiotics Occurs Independently of Their Effects on Translation Antimicrobial Agents and Chemotherapy

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 525.25 g/mol
HBA 8
HBD 2
HBA + HBD
AlogP 2.66
TPSA 139.04
RB 1

Radar chart