HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound SPS

Identifiers

  • Canonical SMILES: 
    CSC[S@](=O)C[C@H](CO)NC(=O)/C=C/C1=C(C)NC(=O)NC1=O
  • IUPAC name: 
    (2E)-N-[(1S)-2-hydroxy-1-({(R)-[(methylsulfanyl)methyl]sulfinyl}methyl)ethyl]-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)prop-2-enamide
  • InChi: 
    InChI=1S/C13H19N3O5S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-23(21)7-22-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+/t9-,23+/m0/s1
  • InChiKey: 
    XKLZIVIOZDNKEQ-CLQLPEFOSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

9543443 CHEMBL105720 DB04222

RNA-SM complexes

PDB code Deposition date Reference publication
1m90 July 26, 2002 Hansen Jeffrey L., Schmeing T. Martin, Moore Peter B., Steitz Thomas A.. . Structural insights into peptide bond formation Proceedings of the National Academy of Sciences
1njm Jan. 2, 2003 Bashan Anat, Agmon Ilana, Zarivach Raz, Schluenzen Frank, Harms Joerg, Berisio Rita, Bartels Heike, Franceschi Francois, Auerbach Tamar, Hansen Harly A.S, Kossoy Elizaveta, Kessler Maggie, Yonath Ada. . Structural Basis of the Ribosomal Machinery for Peptide Bond Formation, Translocation, and Nascent Chain Progression Molecular Cell
1njn Jan. 2, 2003 Bashan Anat, Agmon Ilana, Zarivach Raz, Schluenzen Frank, Harms Joerg, Berisio Rita, Bartels Heike, Franceschi Francois, Auerbach Tamar, Hansen Harly A.S, Kossoy Elizaveta, Kessler Maggie, Yonath Ada. . Structural Basis of the Ribosomal Machinery for Peptide Bond Formation, Translocation, and Nascent Chain Progression Molecular Cell
5dge Aug. 27, 2015
5dge Aug. 27, 2015

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 361.08 g/mol
HBA 6
HBD 4
HBA + HBD
AlogP -1.07
TPSA 132.12
RB 8

Radar chart