HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound DOL

Identifiers

  • Canonical SMILES: 
    CCN(CC)CC[S](=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC/C=C/C(=C/[C@@H](O)CC(=O)Cc3occ(n3)C2=O)C
  • IUPAC name: 
    (3R,4R,5E,10E,12E,14S,26R,26aS)-26-{[2-(diethylamino)ethyl]sulfonyl}-14-hydroxy-4,12-dimethyl-3-(1-methylethyl)-8,9,14,15,24,25,26,26a-octahydro-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/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9+,12-11+,23-18+/t24-,25-,28-,31-,32-/m1/s1
  • InChiKey: 
    SUYRLXYYZQTJHF-VMBLUXKRSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

6323289 CHEMBL1200937 DB01764

RNA-SM complexes

PDB code Deposition date Reference publication
4u24 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
4u24 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 690.33 g/mol
HBA 11
HBD 2
HBA + HBD
AlogP 2.27
TPSA 176.42
RB 7

Radar chart