3LJ

2-amino-2-deoxy-6-O-sulfo-alpha-D-glucopyranose

Created:	2014-09-12
Last modified:	2020-07-17

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1 entries where 3LJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	5
Bond Count	29
Aromatic Bond Count	0

2D diagram of 3LJ

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Chemical Component Summary
Name	2-amino-2-deoxy-6-O-sulfo-alpha-D-glucopyranose
Synonyms	N-acetyl-6-O-sulfo-alpha-D-glucosamine; 2-amino-2-deoxy-6-O-sulfo-alpha-D-glucose; 2-amino-2-deoxy-6-O-sulfo-D-glucose; 2-amino-2-deoxy-6-O-sulfo-glucose
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R,6S)-5-azanyl-3,4,6-tris(oxidanyl)oxan-2-yl]methyl hydrogen sulfate
Formula	C₆ H₁₃ N O₈ S
Molecular Weight	259.234
Type	D-SACCHARIDE, ALPHA LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(O)OCC1OC(O)C(N)C(O)C1O
SMILES	CACTVS	3.385	N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.7.6	C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O
Canonical SMILES	CACTVS	3.385	N[C@H]1[C@@H](O)O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OS(=O)(=O)O
InChI	InChI	1.03	InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6+/m1/s1
InChIKey	InChI	1.03	MTDHILKWIRSIHB-UKFBFLRUSA-N

Related Resource References

Resource Name	Reference
PubChem	46926129, 46926130

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