Compound 2ZY

Canonical SMILES:

CC1=NC(=C/c2cc(F)c(O)c(F)c2)\C(=O)N1CC(F)(F)F

IUPAC name:

(5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2-methyl-3-(2,2,2-trifluoroethyl)-3,5-dihydro-4H-imidazol-4-one

InChi:

InChI=1S/C13H9F5N2O2/c1-6-19-10(12(22)20(6)5-13(16,17)18)4-7-2-8(14)11(21)9(15)3-7/h2-4,21H,5H2,1H3/b10-4-

SMARTS:

[#6]-[#6]1=[#7]/[#6](=[#6]\[#6]2:[#6]:[#6](-[#9]):[#6](-[#8]):[#6](-[#9]):[#6]:2)-[#6](=[#8])-[#7]-1-[#6]-[#6](-[#9])(-[#9])-[#9]

Lipinski's RO5	Veber	Pfizer's 3/75

PDB code	Deposition date	Reference publication
4q9r	May 1, 2014	Huang Hao, Suslov Nikolai B, Li Nan-Sheng, Shelke Sandip A, Evans Molly E, Koldobskaya Yelena, Rice Phoebe A, Piccirilli Joseph A. 2014. A G-quadruplex–containing RNA activates fluorescence in a GFP-like fluorophore Nature Chemical Biology
7kvt	Nov. 28, 2020	Truong Lynda, Kooshapur Hamed, Dey Sourav Kumar, Li Xing, Tjandra Nico, Jaffrey Samie R., Ferré-D’Amaré Adrian R.. 2022. The fluorescent aptamer Squash extensively repurposes the adenine riboswitch fold Nature Chemical Biology
7kvu	Nov. 28, 2020	Truong Lynda, Kooshapur Hamed, Dey Sourav Kumar, Li Xing, Tjandra Nico, Jaffrey Samie R., Ferré-D’Amaré Adrian R.. 2022. The fluorescent aptamer Squash extensively repurposes the adenine riboswitch fold Nature Chemical Biology
7l0z	Dec. 13, 2020	Jeng Sunny C.Y., Trachman Robert J., Weissenboeck Florian, Truong Lynda, Link Katie A., Jepsen Mette D.E., Knutson Jay R., Andersen Ebbe S., Ferré-D'Amaré Adrian R., Unrau Peter J.. 2021. Fluorogenic aptamers resolve the flexibility of RNA junctions using orientation-dependent FRET RNA
8k7w	July 27, 2023	Ren Yangyi, Lin Xiaowei, Liao Wenjian, Peng Xuemei, Deng Jie, Zhang Zhe, Zhan Jian, Zhou Yaoqi, Westhof Eric, Lilley David M J, Wang Jia, Huang Lin. 2025. A general strategy for engineering GU base pairs to facilitate RNA crystallization Nucleic Acids Research

Descriptor	Lipinski's RO5	Veber	Pfizer's 3/75
MW	≤ 500 g/mol	-	-
AlogP	≤ 5	-	≤ 3
HBA	≤ 10	-	-
HBD	≤ 5	-	-
(HBA + HBD)	-	≤ 12	-
TPSA	-	≤ 140 Å²	≥ 75 Å²
RB	-	≤ 10	-

HARIBOSS