LO5

1-(1,3-benzodioxol-5-yl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine

Created:	2019-08-28
Last modified:	2019-10-02

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2 entries where LO5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	1
Bond Count	36
Aromatic Bond Count	6

2D diagram of LO5

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Chemical Component Summary
Name	1-(1,3-benzodioxol-5-yl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine
Systematic Name (OpenEye OEToolkits)	1-(1,3-benzodioxol-5-yl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine
Formula	C₁₃ H₁₇ N O₃
Molecular Weight	235.279
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C1CO[CH](C1)CNCc2ccc3OCOc3c2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1CNCC3CCCO3)OCO2
Canonical SMILES	CACTVS	3.385	C1CO[C@H](C1)CNCc2ccc3OCOc3c2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1CNC[C@H]3CCCO3)OCO2
InChI	InChI	1.03	InChI=1S/C13H17NO3/c1-2-11(15-5-1)8-14-7-10-3-4-12-13(6-10)17-9-16-12/h3-4,6,11,14H,1-2,5,7-9H2/t11-/m1/s1
InChIKey	InChI	1.03	GSKKKMLEVJZIAD-LLVKDONJSA-N

Related Resource References

Resource Name	Reference
PubChem	795891

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.