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- ChemComp-Y9Y: paranitrophenyl-alpha-L-galactopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: Y9Y
NameName: 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

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Chemical information

Composition
Formula: C12H15NO8 / Number of atoms: 36 / Formula weight: 301.249 / Formal charge: 0
Others

7lnp

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y9Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LNP
History
Create componentFeb 12, 2021
Initial releaseFeb 9, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03IFBHRQDFSNCLOZ-MTVMDMGHSA-N

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PDB entries

Showing all 1 items

PDB-7lnp:
Structure of the exo-alpha-L-galactosidase BpGH29 (D264N mutant) from Bacteroides plebeius in complex with paranitrophenyl-alpha-L-galactopyranoside

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