HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 3AT

Identifiers

  • Canonical SMILES: 
    Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[C@H]3O
  • IUPAC name: 
    3'-deoxyadenosine 5'-(tetrahydrogen triphosphate)
  • InChi: 
    InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1
  • InChiKey: 
    NLIHPCYXRYQPSD-BAJZRUMYSA-N
  • SMARTS: 
    [#7]-[#6]1:[#7]:[#6]:[#7]:[#6]2:[#7](:[#6]:[#7]:[#6]:1:2)-[#6@@H]1-[#8]-[#6@H](-[#6]-[#8]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(-[#8])=[#8])-[#6]-[#6@H]-1-[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

65562 CHEMBL480329 DB01860

RNA-SM complexes

PDB code Deposition date Reference publication
6tf3 Nov. 13, 2019 Huang Lin, Wang Jia, Lilley David M.J.. . Structure and ligand binding of the ADP-binding domain of the NAD+ riboswitch RNA
9k2g Oct. 17, 2024 Wang Qianmin, Ren Yulei, Jin Qianwei, Chen Xizi, Xu Yanhui. . Structural insights into human Pol III transcription initiation in action Nature
9k36 Oct. 18, 2024 Wang Qianmin, Ren Yulei, Jin Qianwei, Chen Xizi, Xu Yanhui. . Structural insights into human Pol III transcription initiation in action Nature
9k38 Oct. 18, 2024 Wang Qianmin, Ren Yulei, Jin Qianwei, Chen Xizi, Xu Yanhui. . Structural insights into human Pol III transcription initiation in action Nature
9k39 Oct. 18, 2024 Wang Qianmin, Ren Yulei, Jin Qianwei, Chen Xizi, Xu Yanhui. . Structural insights into human Pol III transcription initiation in action Nature
9k3b Oct. 18, 2024 Wang Qianmin, Ren Yulei, Jin Qianwei, Chen Xizi, Xu Yanhui. . Structural insights into human Pol III transcription initiation in action Nature
9k3v Oct. 20, 2024 Wang Qianmin, Ren Yulei, Jin Qianwei, Chen Xizi, Xu Yanhui. . Structural insights into human Pol III transcription initiation in action Nature
9lkt Jan. 16, 2025 Wang Qianmin, Ren Yulei, Jin Qianwei, Chen Xizi, Xu Yanhui. . Structural insights into human Pol III transcription initiation in action Nature

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 491.00 g/mol
HBA 12
HBD 6
HBA + HBD
AlogP -0.60
TPSA 258.90
RB 8

Radar chart