1TU

4-(3,5-difluoro-4-hydroxybenzyl)-1,2-dimethyl-1H-imidazol-5-ol

Created:	2013-05-30
Last modified:	2014-06-18

Find Related PDB Entry
3 entries where 1TU is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	11

2D diagram of 1TU

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-(3,5-difluoro-4-hydroxybenzyl)-1,2-dimethyl-1H-imidazol-5-ol
Systematic Name (OpenEye OEToolkits)	5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methyl]-2,3-dimethyl-imidazol-4-ol
Formula	C₁₂ H₁₂ F₂ N₂ O₂
Molecular Weight	254.233
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc(cc(F)c1O)Cc2nc(n(c2O)C)C
SMILES	CACTVS	3.370	Cn1c(C)nc(Cc2cc(F)c(O)c(F)c2)c1O
SMILES	OpenEye OEToolkits	1.7.6	Cc1nc(c(n1C)O)Cc2cc(c(c(c2)F)O)F
Canonical SMILES	CACTVS	3.370	Cn1c(C)nc(Cc2cc(F)c(O)c(F)c2)c1O
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1nc(c(n1C)O)Cc2cc(c(c(c2)F)O)F
InChI	InChI	1.03	InChI=1S/C12H12F2N2O2/c1-6-15-10(12(18)16(6)2)5-7-3-8(13)11(17)9(14)4-7/h3-4,17-18H,5H2,1-2H3
InChIKey	InChI	1.03	MSZRPLCUVKFQJC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	131633007

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.