Y9Y

paranitrophenyl-alpha-L-galactopyranoside

Created:	2021-02-12
Last modified:	2022-02-09

Find Related PDB Entry
1 entries where Y9Y is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

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

2D diagram of Y9Y

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	paranitrophenyl-alpha-L-galactopyranoside
Synonyms	(2~{S},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
Systematic Name (OpenEye OEToolkits)	(2~{S},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
Formula	C₁₂ H₁₅ N O₈
Molecular Weight	301.249
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O
Canonical SMILES	CACTVS	3.385	OC[C@@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	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+/m0/s1
InChIKey	InChI	1.03	IFBHRQDFSNCLOZ-MTVMDMGHSA-N

Related Resource References

Resource Name	Reference
PubChem	6931647

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.