PNW

4-nitrophenyl beta-D-glucopyranoside

Created:	2010-05-25
Last modified:	2020-07-17

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3 entries where PNW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	5
Bond Count	37
Aromatic Bond Count	6

2D diagram of PNW

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Chemical Component Summary
Name	4-nitrophenyl beta-D-glucopyranoside
Synonyms	4'-NITROPHENYL-BETA-D-GLUCOPYRANOSIDE; 4-nitrophenyl beta-D-glucoside; 4-nitrophenyl D-glucoside; 4-nitrophenyl glucoside
Systematic Name (OpenEye OEToolkits)	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
Formula	C₁₂ H₁₅ N O₈
Molecular Weight	301.249
Type	D-SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1O)CO)cc2
SMILES	CACTVS	3.370	OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O
Canonical SMILES	CACTVS	3.370	OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI	InChI	1.03	InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
InChIKey	InChI	1.03	IFBHRQDFSNCLOZ-RMPHRYRLSA-N

Related Resource References

Resource Name	Reference
PubChem	92930
ChEMBL	CHEMBL152723
ChEBI	CHEBI:90259

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