17B

(2Z,3R,4S,5R,6R)-2-[(4-aminobutyl)imino]-6-(hydroxymethyl)piperidine-3,4,5-triol

Created:	2008-03-25
Last modified:	2011-06-04

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1 entries where 17B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	4
Bond Count	38
Aromatic Bond Count	0

2D diagram of 17B

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Chemical Component Summary
Name	(2Z,3R,4S,5R,6R)-2-[(4-aminobutyl)imino]-6-(hydroxymethyl)piperidine-3,4,5-triol
Systematic Name (OpenEye OEToolkits)	(2Z,3R,4S,5R,6R)-2-(4-aminobutylimino)-6-(hydroxymethyl)piperidine-3,4,5-triol
Formula	C₁₀ H₂₁ N₃ O₄
Molecular Weight	247.291
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC1C(O)C(O)C(=N/CCCCN)/NC1CO
SMILES	CACTVS	3.341	NCCCCN=C1N[CH](CO)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.5.0	C(CCN=C1C(C(C(C(N1)CO)O)O)O)CN
Canonical SMILES	CACTVS	3.341	NCCCCN=C1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C(CC/N=C\1/[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O)CN
InChI	InChI	1.03	InChI=1S/C10H21N3O4/c11-3-1-2-4-12-10-9(17)8(16)7(15)6(5-14)13-10/h6-9,14-17H,1-5,11H2,(H,12,13)/t6-,7-,8+,9+/m1/s1
InChIKey	InChI	1.03	ZLLQXILWWIGNJJ-HXFLIBJXSA-N

Related Resource References

Resource Name	Reference
PubChem	135483600, 11288092
ChEMBL	CHEMBL1213438

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.