IT4

4-bromanyl-2-oxidanyl-benzoic acid

Created:	2022-04-11
Last modified:	2022-11-23

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2 entries where IT4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	16
Chiral Atom Count	0
Bond Count	16
Aromatic Bond Count	6

2D diagram of IT4

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Chemical Component Summary
Name	4-bromanyl-2-oxidanyl-benzoic acid
Systematic Name (OpenEye OEToolkits)	4-bromanyl-2-oxidanyl-benzoic acid
Formula	C₇ H₅ Br O₃
Molecular Weight	217.017
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1ccc(Br)cc1O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Br)O)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccc(Br)cc1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Br)O)C(=O)O
InChI	InChI	1.06	InChI=1S/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)
InChIKey	InChI	1.06	FYAKLZKQJDBBKW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	268737
CCDC/CSD	ISIMOP01, ISIMOP, QAHCIO
COD	1542881, 2022370

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.