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Harnessing RIBOnucleic acid - Small molecules Structures

Compound FSD

Identifiers

  • Canonical SMILES: 
    C[C@H]1O[C@H](CC[C@@H]1O[C@H]2O[C@H](C)[C@H]([C@H](O)[C@H]2O)N(C)C)N3C=CC(=NC3=O)NC(=O)c4ccc(NC(=O)[C@@](C)(N)CO)cc4
  • IUPAC name: 
    N-{1-[(2R,5S,6R)-5-{[4,6-dideoxy-4-(dimethylamino)-alpha-D-glucopyranosyl]oxy}-6-methyloxan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-4-[(2-methyl-L-seryl)amino]benzamide
  • InChi: 
    InChI=1S/C29H42N6O9/c1-15-19(44-26-24(38)23(37)22(34(4)5)16(2)43-26)10-11-21(42-15)35-13-12-20(33-28(35)41)32-25(39)17-6-8-18(9-7-17)31-27(40)29(3,30)14-36/h6-9,12-13,15-16,19,21-24,26,36-38H,10-11,14,30H2,1-5H3,(H,31,40)(H,32,33,39,41)/t15-,16-,19+,21-,22-,23+,24-,26-,29+/m1/s1
  • InChiKey: 
    HDNVYHWHCVTDIV-ZENIWSRCSA-N
  • SMARTS: 
    [#6]-[#6@H]1-[#8]-[#6@H](-[#6]-[#6]-[#6@@H]-1-[#8]-[#6@H]1-[#8]-[#6@H](-[#6])-[#6@H](-[#6@H](-[#8])-[#6@H]-1-[#8])-[#7](-[#6])-[#6])-[#7]1:[#6]:[#6]:[#6](:[#7]:[#6]:1=[#8])-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](-[#7]-[#6](=[#8])-[#6@@](-[#6])(-[#7])-[#6]-[#8]):[#6]:[#6]:1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 28675 PDB Logo FSD

RNA-SM complexes

PDB code Deposition date Reference publication
6czr April 9, 2018 Serrano Catherine M., Kanna Reddy Hariprasada Reddy, Eiler Daniel, Koch Michael, Tresco Ben I. C., Barrows Louis R., VanderLinden Ryan T., Testa Charles A., Sebahar Paul R., Looper Ryan E.. 2020. Unifying the Aminohexopyranose‐ and Peptidyl‐Nucleoside Antibiotics: Implications for Antibiotic Design Angewandte Chemie
6czr April 9, 2018 Serrano Catherine M., Kanna Reddy Hariprasada Reddy, Eiler Daniel, Koch Michael, Tresco Ben I. C., Barrows Louis R., VanderLinden Ryan T., Testa Charles A., Sebahar Paul R., Looper Ryan E.. 2020. Unifying the Aminohexopyranose‐ and Peptidyl‐Nucleoside Antibiotics: Implications for Antibiotic Design Angewandte Chemie

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 618.30 g/mol
HBA 12
HBD 6
HBA + HBD
AlogP -0.38
TPSA 210.73
RB 9

Radar chart