HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound CTY

Identifiers

  • Canonical SMILES: 
    CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
  • IUPAC name: 
    (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-12,13-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-7-methoxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione (non-preferred name)
  • InChi: 
    InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
  • InChiKey: 
    AGOYDEPGAOXOCK-KCBOHYOISA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

84029 CHEMBL1741 DB01211

RNA-SM complexes

PDB code Deposition date Reference publication
1j5a March 6, 2002 Schlünzen Frank, Zarivach Raz, Harms Jörg, Bashan Anat, Tocilj Ante, Albrecht Renate, Yonath Ada, Franceschi François. . Structural basis for the interaction of antibiotics with the peptidyl transferase centre in eubacteria Nature
7f0d June 3, 2021 Zhang Wen, Li ZhiFei, Sun Yufan, Cui Peng, Liang Jianhua, Xing Qinghe, Wu Jing, Xu Yanhui, Zhang Wenhong, Zhang Ying, He Lin, Gao Ning. . Cryo-EM structure of Mycobacterium tuberculosis 50S ribosomal subunit bound with clarithromycin reveals dynamic and specific interactions with macrolides Emerging Microbes & Infections

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 747.48 g/mol
HBA 14
HBD 4
HBA + HBD
AlogP 2.44
TPSA 182.91
RB 8

Radar chart