4QY

2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucopyranose

Created:	2015-05-13
Last modified:	2020-07-17

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3 entries where 4QY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	5
Bond Count	35
Aromatic Bond Count	0

2D diagram of 4QY

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Chemical Component Summary
Name	2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucopyranose
Synonyms	beta-N-acetylglucosamine-6-phosphate; N-acetyl-6-O-phosphono-beta-D-glucosamine; 2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucose; 2-acetamido-2-deoxy-6-O-phosphono-D-glucose; 2-acetamido-2-deoxy-6-O-phosphono-glucose
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate
Formula	C₈ H₁₆ N O₉ P
Molecular Weight	301.188
Type	D-SACCHARIDE, BETA LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(NC(C)=O)C(OC(C(C1O)O)COP(=O)(O)O)O
SMILES	CACTVS	3.385	CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.9.2	CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O
Canonical SMILES	CACTVS	3.385	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COP(=O)(O)O)O)O
InChI	InChI	1.03	InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1
InChIKey	InChI	1.03	BRGMHAYQAZFZDJ-FMDGEEDCSA-N

Related Resource References

Resource Name	Reference
PubChem	10040501
ChEBI	CHEBI:50565

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