TUH

5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

Created:	2011-10-07
Last modified:	2021-11-08

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3 entries where TUH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	16

2D diagram of TUH

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Chemical Component Summary
Name	5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
Synonyms	Ganetespib
Systematic Name (OpenEye OEToolkits)	3-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
Formula	C₂₀ H₂₀ N₄ O₃
Molecular Weight	364.398
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1N(C(=NN1)c2c(O)cc(O)c(c2)C(C)C)c4cc3ccn(c3cc4)C
SMILES	CACTVS	3.370	CC(C)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccc4n(C)ccc4c3
SMILES	OpenEye OEToolkits	1.7.2	CC(C)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccc4c(c3)ccn4C
Canonical SMILES	CACTVS	3.370	CC(C)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccc4n(C)ccc4c3
Canonical SMILES	OpenEye OEToolkits	1.7.2	CC(C)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccc4c(c3)ccn4C
InChI	InChI	1.03	InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
InChIKey	InChI	1.03	RVAQIUULWULRNW-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB12047
Name	Ganetespib
Groups	investigational
Description	Ganetespib is under investigation for the treatment of BREAST CANCER, Small Cell Lung Cancer, Acute Myeloid Leukaemia, and Myelodysplastic Syndrome.
Synonyms	Ganetespib
Categories	HSP90 Heat-Shock Proteins, antagonists & inhibitors
CAS number	888216-25-9

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2103879
PubChem	135564985
ChEMBL	CHEMBL2103879

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.