HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound EZP

Identifiers

  • Canonical SMILES: 
    N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)[C@H](O)c2ccc(cc2)[N](=O)=O
  • IUPAC name: 
    N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-D-histidinamide
  • InChi: 
    InChI=1S/C15H19N5O5/c16-12(5-10-6-17-8-18-10)15(23)19-13(7-21)14(22)9-1-3-11(4-2-9)20(24)25/h1-4,6,8,12-14,21-22H,5,7,16H2,(H,17,18)(H,19,23)/t12-,13-,14-/m1/s1
  • InChiKey: 
    MMDMFLDVXHCRMV-MGPQQGTHSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75
Lipinski's RO5: failed Veber: failed Pfizer: failed

External links

137349300

RNA-SM complexes

PDB code Deposition date Reference publication
6cfk Feb. 15, 2018 Tereshchenkov Andrey G., Dobosz-Bartoszek Malgorzata, Osterman Ilya A., Marks James, Sergeeva Vasilina A., Kasatsky Pavel, Komarova Ekaterina S., Stavrianidi Andrey N., Rodin Igor A., Konevega Andrey L., Sergiev Petr V., Sumbatyan Natalia V., Mankin Alexander S., Bogdanov Alexey A., Polikanov Yury S.. . Binding and Action of Amino Acid Analogs of Chloramphenicol upon the Bacterial Ribosome Journal of Molecular Biology
6cfk Feb. 15, 2018 Tereshchenkov Andrey G., Dobosz-Bartoszek Malgorzata, Osterman Ilya A., Marks James, Sergeeva Vasilina A., Kasatsky Pavel, Komarova Ekaterina S., Stavrianidi Andrey N., Rodin Igor A., Konevega Andrey L., Sergiev Petr V., Sumbatyan Natalia V., Mankin Alexander S., Bogdanov Alexey A., Polikanov Yury S.. . Binding and Action of Amino Acid Analogs of Chloramphenicol upon the Bacterial Ribosome Journal of Molecular Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 349.14 g/mol
HBA 7
HBD 5
HBA + HBD
AlogP -0.60
TPSA 167.40
RB 8

Radar chart