TIJ

5,7-bis(oxidanyl)-2-[1-(phenylmethyl)indol-3-yl]chromen-4-one

Created:	2023-01-05
Last modified:	2023-11-22

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1 entries where TIJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	22

2D diagram of TIJ

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Chemical Component Summary
Name	5,7-bis(oxidanyl)-2-[1-(phenylmethyl)indol-3-yl]chromen-4-one
Systematic Name (OpenEye OEToolkits)	5,7-bis(oxidanyl)-2-[1-(phenylmethyl)indol-3-yl]chromen-4-one
Formula	C₂₄ H₁₇ N O₄
Molecular Weight	383.396
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Oc1cc(O)c2C(=O)C=C(Oc2c1)c3cn(Cc4ccccc4)c5ccccc35
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Cn2cc(c3c2cccc3)C4=CC(=O)c5c(cc(cc5O4)O)O
Canonical SMILES	CACTVS	3.385	Oc1cc(O)c2C(=O)C=C(Oc2c1)c3cn(Cc4ccccc4)c5ccccc35
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Cn2cc(c3c2cccc3)C4=CC(=O)c5c(cc(cc5O4)O)O
InChI	InChI	1.06	InChI=1S/C24H17NO4/c26-16-10-20(27)24-21(28)12-22(29-23(24)11-16)18-14-25(13-15-6-2-1-3-7-15)19-9-5-4-8-17(18)19/h1-12,14,26-27H,13H2
InChIKey	InChI	1.06	BMIWEBKOGMVKTC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	169410394

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.