LG9

(1R,2R,3R,6R,7R,7AR)-3,7-BIS(HYDROXYMETHYL)HEXAHYDRO-1H-PYRROLIZINE-1,2,6-TRIOL

Created:	2009-11-17
Last modified:	2021-03-01

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1 entries where LG9 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	6
Bond Count	33
Aromatic Bond Count	0

2D diagram of LG9

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Chemical Component Summary
Name	(1R,2R,3R,6R,7R,7AR)-3,7-BIS(HYDROXYMETHYL)HEXAHYDRO-1H-PYRROLIZINE-1,2,6-TRIOL
Synonyms	CASUARINE ANALOGUE
Systematic Name (OpenEye OEToolkits)	(1R,2R,3R,4R,6R,7R,8R)-3,7-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol
Formula	C₉ H₁₇ N O₅
Molecular Weight	219.235
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC2C(C1N(C(C(O)C1O)CO)C2)CO
SMILES	CACTVS	3.352	OC[CH]1[CH](O)CN2[CH](CO)[CH](O)[CH](O)[CH]12
SMILES	OpenEye OEToolkits	1.6.1	C1C(C(C2N1C(C(C2O)O)CO)CO)O
Canonical SMILES	CACTVS	3.352	OC[C@@H]1[C@@H](O)CN2[C@H](CO)[C@@H](O)[C@H](O)[C@@H]12
Canonical SMILES	OpenEye OEToolkits	1.6.1	C1[C@@H]([C@H]([C@H]2[N@@]1[C@@H]([C@H]([C@@H]2O)O)CO)CO)O
InChI	InChI	1.03	InChI=1S/C9H17NO5/c11-2-4-6(13)1-10-5(3-12)8(14)9(15)7(4)10/h4-9,11-15H,1-3H2/t4-,5-,6+,7-,8-,9-/m1/s1
InChIKey	InChI	1.03	WQQQECZSNNTNJJ-FJYMVOSHSA-N

Related Resource References

Resource Name	Reference
PubChem	46897857

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.