N8V

(1S,2S,3S,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol

Created:	2013-07-26
Last modified:	2014-04-23

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2 entries where N8V is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	4
Bond Count	49
Aromatic Bond Count	0

2D diagram of N8V

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Chemical Component Summary
Name	(1S,2S,3S,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
Systematic Name (OpenEye OEToolkits)	(1S,2S,3S,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
Formula	C₁₅ H₂₉ N O₄
Molecular Weight	287.395
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC1C(NCCCCCCCC)C=C(C(O)C1O)CO
SMILES	CACTVS	3.385	CCCCCCCCN[CH]1C=C(CO)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.7.6	CCCCCCCCNC1C=C(C(C(C1O)O)O)CO
Canonical SMILES	CACTVS	3.385	CCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCCCCCCCN[C@@H]1C=C([C@@H]([C@@H]([C@H]1O)O)O)CO
InChI	InChI	1.03	InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13+,14+,15+/m1/s1
InChIKey	InChI	1.03	UPZUHYMBTUUPML-QPSCCSFWSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1922581
PubChem	10039700
ChEMBL	CHEMBL1922581

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.