1EE

[(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)heptyl](trihydroxy)borate(1-)

Created:	2013-01-02
Last modified:	2013-03-20

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1 entries where 1EE is found as a standalone ligand

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Chemical Details
Formal Charge	-1
Atom Count	50
Chiral Atom Count	1
Bond Count	50
Aromatic Bond Count	0

2D diagram of 1EE

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Chemical Component Summary
Name	[(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)heptyl](trihydroxy)borate(1-)
Systematic Name (OpenEye OEToolkits)	[(5R)-5-azanyl-5-carboxy-7-(4-oxidanylpiperidin-1-yl)heptyl]-tris(oxidanyl)boranuide
Formula	C₁₃ H₂₈ B N₂ O₆
Molecular Weight	319.182
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(N)(CCN1CCC(O)CC1)CCCC[B-](O)(O)O
SMILES	CACTVS	3.370	N[C](CCCC[B-](O)(O)O)(CCN1CC[CH](O)CC1)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	[B-](CCCCC(CCN1CCC(CC1)O)(C(=O)O)N)(O)(O)O
Canonical SMILES	CACTVS	3.370	N[C@](CCCC[B-](O)(O)O)(CCN1CC[C@@H](O)CC1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	[B-](CCCC[C@@](CCN1CCC(CC1)O)(C(=O)O)N)(O)(O)O
InChI	InChI	1.03	InChI=1S/C13H28BN2O6/c15-13(12(18)19,5-1-2-7-14(20,21)22)6-10-16-8-3-11(17)4-9-16/h11,17,20-22H,1-10,15H2,(H,18,19)/q-1/t13-/m1/s1
InChIKey	InChI	1.03	BEHPULZVRPBIEQ-CYBMUJFWSA-N

Related Resource References

Resource Name	Reference
PubChem	71295769

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.