YEY

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole

Created:	2021-02-24
Last modified:	2021-05-26

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1 entries where YEY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	0
Bond Count	28
Aromatic Bond Count	11

2D diagram of YEY

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Chemical Component Summary
Name	2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole
Systematic Name (OpenEye OEToolkits)	2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1~{H}-pyrrole
Formula	C₁₂ H₁₁ N O₂
Molecular Weight	201.221
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(ccc2c1OCCO2)c3cccn3
SMILES	CACTVS	3.385	C1COc2cc(ccc2O1)c3[nH]ccc3
SMILES	OpenEye OEToolkits	2.0.7	c1cc([nH]c1)c2ccc3c(c2)OCCO3
Canonical SMILES	CACTVS	3.385	C1COc2cc(ccc2O1)c3[nH]ccc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc([nH]c1)c2ccc3c(c2)OCCO3
InChI	InChI	1.03	InChI=1S/C12H11NO2/c1-2-10(13-5-1)9-3-4-11-12(8-9)15-7-6-14-11/h1-5,8,13H,6-7H2
InChIKey	InChI	1.03	DDNMUDQYOUUNRW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	67816809

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.