GII

(2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

Created:	2021-12-24
Last modified:	2022-05-04

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1 entries where GII is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	4
Bond Count	59
Aromatic Bond Count	6

2D diagram of GII

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Chemical Component Summary
Name	(2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{R},4~{R},5~{S})-1-[6-[(4-azido-2-nitro-phenyl)amino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
Formula	C₁₈ H₂₈ N₆ O₆
Molecular Weight	424.452
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1cc(\N=[N+]=[N-])ccc1NCCCCCCN1CC(O)C(O)C(O)C1CO
SMILES	CACTVS	3.385	OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-]
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCCCN2CC(C(C(C2CO)O)O)O
Canonical SMILES	CACTVS	3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-]
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O
InChI	InChI	1.03	InChI=1S/C18H28N6O6/c19-22-21-12-5-6-13(14(9-12)24(29)30)20-7-3-1-2-4-8-23-10-16(26)18(28)17(27)15(23)11-25/h5-6,9,15-18,20,25-28H,1-4,7-8,10-11H2/t15-,16+,17-,18-/m1/s1
InChIKey	InChI	1.03	WSZFAXCTHDAHNX-XMTFNYHQSA-N

Related Resource References

Resource Name	Reference
PubChem	23582363

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.