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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
  • SMARTS: 
    [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#16](=[#8])(=[#8])-[#6@@H]1-[#6]-[#6]-[#7]2-[#6@H]-1-[#6](=[#8])-[#8]-[#6@H](-[#6](-[#6])-[#6])-[#6@H](-[#6])/[#6]=[#6]/[#6](=[#8])-[#7]-[#6]/[#6]=[#6]/[#6](=[#6]/[#6@@H](-[#8])-[#6]-[#6](=[#8])-[#6]-[#6]1:[#8]:[#6]:[#6](:[#7]:1)-[#6]-2=[#8])-[#6]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 6323289 ChEMBL Logo CHEMBL1200937 PDB Logo DOL DrugBank Logo DB01764

RNA-SM complexes

PDB code Deposition date Reference publication
1sm1 March 8, 2004 Harms Jörg M, Schlünzen Frank, Fucini Paola, Bartels Heike, Yonath Ada. 2004. Alterations at the peptidyl transferase centre of the ribosome induced by the synergistic action of the streptogramins dalfopristin and quinupristin BMC Biology
4u24 July 16, 2014 Noeske Jonas, Huang Jian, Olivier Nelson B., Giacobbe Robert A., Zambrowski Mark, Cate Jamie H. D.. 2014. 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.. 2014. Synergy of Streptogramin Antibiotics Occurs Independently of Their Effects on Translation Antimicrobial Agents and Chemotherapy
4u26 July 16, 2014 Noeske Jonas, Huang Jian, Olivier Nelson B., Giacobbe Robert A., Zambrowski Mark, Cate Jamie H. D.. 2014. Synergy of Streptogramin Antibiotics Occurs Independently of Their Effects on Translation Antimicrobial Agents and Chemotherapy
4u26 July 16, 2014 Noeske Jonas, Huang Jian, Olivier Nelson B., Giacobbe Robert A., Zambrowski Mark, Cate Jamie H. D.. 2014. Synergy of Streptogramin Antibiotics Occurs Independently of Their Effects on Translation Antimicrobial Agents and Chemotherapy
6zs9 July 15, 2020 Aibara Shintaro, Singh Vivek, Modelska Angelika, Amunts Alexey. 2020. Structural basis of mitochondrial translation eLife
6zsa July 15, 2020 Aibara Shintaro, Singh Vivek, Modelska Angelika, Amunts Alexey. 2020. Structural basis of mitochondrial translation eLife
6zsb July 15, 2020 Aibara Shintaro, Singh Vivek, Modelska Angelika, Amunts Alexey. 2020. Structural basis of mitochondrial translation eLife
6zsc July 15, 2020 Aibara Shintaro, Singh Vivek, Modelska Angelika, Amunts Alexey. 2020. Structural basis of mitochondrial translation eLife
6zsd July 15, 2020 Aibara Shintaro, Singh Vivek, Modelska Angelika, Amunts Alexey. 2020. Structural basis of mitochondrial translation eLife
6zse July 15, 2020 Aibara Shintaro, Singh Vivek, Modelska Angelika, Amunts Alexey. 2020. Structural basis of mitochondrial translation eLife
6zsg July 15, 2020 Aibara Shintaro, Singh Vivek, Modelska Angelika, Amunts Alexey. 2020. Structural basis of mitochondrial translation eLife
7og4 May 6, 2021 Aibara Shintaro, Singh Vivek, Modelska Angelika, Amunts Alexey. 2020. Structural basis of mitochondrial translation eLife

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