4WS

N-{[(1R,2R,3R,7S,7aR)-1,2,7-trihydroxyhexahydro-1H-pyrrolizin-3-yl]methyl}acetamide

Created:	2015-06-15
Last modified:	2015-09-09

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1 entries where 4WS is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	5
Bond Count	35
Aromatic Bond Count	0

2D diagram of 4WS

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Chemical Component Summary
Name	N-{[(1R,2R,3R,7S,7aR)-1,2,7-trihydroxyhexahydro-1H-pyrrolizin-3-yl]methyl}acetamide
Systematic Name (OpenEye OEToolkits)	N-[[(1R,2R,3R,7S,8R)-1,2,7-tris(oxidanyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl]ethanamide
Formula	C₁₀ H₁₈ N₂ O₄
Molecular Weight	230.261
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C)NCC1N2C(C(C1O)O)C(CC2)O
SMILES	CACTVS	3.385	CC(=O)NC[CH]1[CH](O)[CH](O)[CH]2[CH](O)CCN12
SMILES	OpenEye OEToolkits	1.9.2	CC(=O)NCC1C(C(C2N1CCC2O)O)O
Canonical SMILES	CACTVS	3.385	CC(=O)NC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN12
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC(=O)NC[C@@H]1[C@H]([C@@H]([C@@H]2N1CC[C@@H]2O)O)O
InChI	InChI	1.03	InChI=1S/C10H18N2O4/c1-5(13)11-4-6-9(15)10(16)8-7(14)2-3-12(6)8/h6-10,14-16H,2-4H2,1H3,(H,11,13)/t6-,7+,8-,9-,10-/m1/s1
InChIKey	InChI	1.03	HSDCYPQIPOCAJF-JDDHQFAOSA-N

Related Resource References

Resource Name	Reference
PubChem	91864564

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.