JXG

(2S,5R)-1-formyl-3-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide

Created:	2018-10-09
Last modified:	2024-09-27

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2 entries where JXG is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	2
Bond Count	31
Aromatic Bond Count	0

2D diagram of JXG

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Chemical Component Summary
Name	(2S,5R)-1-formyl-3-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide
Synonyms	ETX2514 bound form
Systematic Name (OpenEye OEToolkits)	[[(3~{R},6~{S})-6-aminocarbonyl-1-methanoyl-5-methyl-3,6-dihydro-2~{H}-pyridin-3-yl]amino] hydrogen sulfate
Formula	C₈ H₁₃ N₃ O₆ S
Molecular Weight	279.27
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OS(=O)(=O)ONC1CN(C(C(=C1)C)C(=O)N)C=O
SMILES	CACTVS	3.385	CC1=C[CH](CN(C=O)[CH]1C(N)=O)NO[S](O)(=O)=O
SMILES	OpenEye OEToolkits	2.0.6	CC1=CC(CN(C1C(=O)N)C=O)NOS(=O)(=O)O
Canonical SMILES	CACTVS	3.385	CC1=C[C@H](CN(C=O)[C@@H]1C(N)=O)NO[S](O)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC1=C[C@H](CN([C@@H]1C(=O)N)C=O)NOS(=O)(=O)O
InChI	InChI	1.03	InChI=1S/C8H13N3O6S/c1-5-2-6(10-17-18(14,15)16)3-11(4-12)7(5)8(9)13/h2,4,6-7,10H,3H2,1H3,(H2,9,13)(H,14,15,16)/t6-,7+/m1/s1
InChIKey	InChI	1.03	DDVLLOCREWHCBP-RQJHMYQMSA-N

Related Resource References

Resource Name	Reference
PubChem	137349620

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