HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound OIY

Identifiers

  • Canonical SMILES: 
    NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1NC2=N[C@H]3[C@H](N2)[C@H](O)CNC3=O
  • IUPAC name: 
    2-[(3S)-3-amino-6-{(3S)-3-amino-6-[(3S)-3,6-diaminohexanamido]hexanamido}hexanamido]-4-O-carbamoyl-2-deoxy-N-[(3aS,7R,7aS)-7-hydroxy-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-yl]-beta-D-gulopyranosylamine
  • InChi: 
    InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(46)37-8-2-5-16(34)11-21(47)38-9-3-6-17(35)12-22(48)40-25-26(49)27(53-30(36)51)19(14-44)52-29(25)43-31-41-23-18(45)13-39-28(50)24(23)42-31/h15-19,23-27,29,44-45,49H,1-14,32-35H2,(H2,36,51)(H,37,46)(H,38,47)(H,39,50)(H,40,48)(H2,41,42,43)/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,29+/m0/s1
  • InChiKey: 
    WUJTXMVGXDQPNN-OTQKCRDJSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

49852376 CHEMBL4535777

RNA-SM complexes

PDB code Deposition date Reference publication
7uvy May 2, 2022 Morgan Christopher E., Kang Yoon-Suk, Green Alex B., Smith Kenneth P., Dowgiallo Matthew G., Miller Brandon C., Chiaraviglio Lucius, Truelson Katherine A., Zulauf Katelyn E., Rodriguez Shade, Kang Anthony D., Manetsch Roman, Yu Edward W., Kirby James E.. . Streptothricin F is a bactericidal antibiotic effective against highly drug-resistant gram-negative bacteria that interacts with the 30S subunit of the 70S ribosome PLOS Biology
7uvy May 2, 2022 Morgan Christopher E., Kang Yoon-Suk, Green Alex B., Smith Kenneth P., Dowgiallo Matthew G., Miller Brandon C., Chiaraviglio Lucius, Truelson Katherine A., Zulauf Katelyn E., Rodriguez Shade, Kang Anthony D., Manetsch Roman, Yu Edward W., Kirby James E.. . Streptothricin F is a bactericidal antibiotic effective against highly drug-resistant gram-negative bacteria that interacts with the 30S subunit of the 70S ribosome PLOS Biology
7uvy May 2, 2022 Morgan Christopher E., Kang Yoon-Suk, Green Alex B., Smith Kenneth P., Dowgiallo Matthew G., Miller Brandon C., Chiaraviglio Lucius, Truelson Katherine A., Zulauf Katelyn E., Rodriguez Shade, Kang Anthony D., Manetsch Roman, Yu Edward W., Kirby James E.. . Streptothricin F is a bactericidal antibiotic effective against highly drug-resistant gram-negative bacteria that interacts with the 30S subunit of the 70S ribosome PLOS Biology
7uvz May 2, 2022 Morgan Christopher E., Kang Yoon-Suk, Green Alex B., Smith Kenneth P., Dowgiallo Matthew G., Miller Brandon C., Chiaraviglio Lucius, Truelson Katherine A., Zulauf Katelyn E., Rodriguez Shade, Kang Anthony D., Manetsch Roman, Yu Edward W., Kirby James E.. . Streptothricin F is a bactericidal antibiotic effective against highly drug-resistant gram-negative bacteria that interacts with the 30S subunit of the 70S ribosome PLOS Biology
7uvz May 2, 2022 Morgan Christopher E., Kang Yoon-Suk, Green Alex B., Smith Kenneth P., Dowgiallo Matthew G., Miller Brandon C., Chiaraviglio Lucius, Truelson Katherine A., Zulauf Katelyn E., Rodriguez Shade, Kang Anthony D., Manetsch Roman, Yu Edward W., Kirby James E.. . Streptothricin F is a bactericidal antibiotic effective against highly drug-resistant gram-negative bacteria that interacts with the 30S subunit of the 70S ribosome PLOS Biology
7uvz May 2, 2022 Morgan Christopher E., Kang Yoon-Suk, Green Alex B., Smith Kenneth P., Dowgiallo Matthew G., Miller Brandon C., Chiaraviglio Lucius, Truelson Katherine A., Zulauf Katelyn E., Rodriguez Shade, Kang Anthony D., Manetsch Roman, Yu Edward W., Kirby James E.. . Streptothricin F is a bactericidal antibiotic effective against highly drug-resistant gram-negative bacteria that interacts with the 30S subunit of the 70S ribosome PLOS Biology
7uw1 May 2, 2022 Morgan Christopher E., Kang Yoon-Suk, Green Alex B., Smith Kenneth P., Dowgiallo Matthew G., Miller Brandon C., Chiaraviglio Lucius, Truelson Katherine A., Zulauf Katelyn E., Rodriguez Shade, Kang Anthony D., Manetsch Roman, Yu Edward W., Kirby James E.. . Streptothricin F is a bactericidal antibiotic effective against highly drug-resistant gram-negative bacteria that interacts with the 30S subunit of the 70S ribosome PLOS Biology
7uw1 May 2, 2022 Morgan Christopher E., Kang Yoon-Suk, Green Alex B., Smith Kenneth P., Dowgiallo Matthew G., Miller Brandon C., Chiaraviglio Lucius, Truelson Katherine A., Zulauf Katelyn E., Rodriguez Shade, Kang Anthony D., Manetsch Roman, Yu Edward W., Kirby James E.. . Streptothricin F is a bactericidal antibiotic effective against highly drug-resistant gram-negative bacteria that interacts with the 30S subunit of the 70S ribosome PLOS Biology
7uw1 May 2, 2022 Morgan Christopher E., Kang Yoon-Suk, Green Alex B., Smith Kenneth P., Dowgiallo Matthew G., Miller Brandon C., Chiaraviglio Lucius, Truelson Katherine A., Zulauf Katelyn E., Rodriguez Shade, Kang Anthony D., Manetsch Roman, Yu Edward W., Kirby James E.. . Streptothricin F is a bactericidal antibiotic effective against highly drug-resistant gram-negative bacteria that interacts with the 30S subunit of the 70S ribosome PLOS Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 758.44 g/mol
HBA 17
HBD 14
HBA + HBD
AlogP -6.53
TPSA 379.14
RB 21

Radar chart