ChemComp-SQR: [(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S...

Basic information

• Entry: Database: PDB chemical components / ID: SQR
• Name: Name: [(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate

Chemical information

Composition

Formula: C₂₀H₂₈N₂O₁₆S / Number of atoms: 67 / Formula weight: 584.505 / Formal charge: 0

Others

8bz3

Type: non-polymer / PDB classification: HETAIN / Three letter code: SQR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BZ3

History

Create component	Dec 19, 2022
Initial release	Mar 1, 2023

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: CC(=O)N[CH]1[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]2O)[CH](CO)O[CH]1Oc3ccc(cc3)[N](=O)=O
• OpenEye OEToolkits 2.0.7: CC(=O)NC1C(C(C(OC1Oc2ccc(cc2)N(=O)=O)CO)OC3C(C(C(C(O3)CO)O)OS(=O)(=O)O)O)O

SMILES CANONICAL

• CACTVS 3.385: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]2O)[C@@H](CO)O[C@H]1Oc3ccc(cc3)[N](=O)=O
• OpenEye OEToolkits 2.0.7: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc2ccc(cc2)N(=O)=O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)O

InChI

• InChI 1.06: InChI=1S/C20H28N2O16S/c1-8(25)21-13-15(27)17(12(7-24)36-19(13)34-10-4-2-9(3-5-10)22(29)30)37-20-16(28)18(38-39(31,32)33)14(26)11(6-23)35-20/h2-5,11-20,23-24,26-28H,6-7H2,1H3,(H,21,25)(H,31,32,33)/t11-,12-,13-,14+,15-,16-,17-,18+,19-,20+/m1/s1

InChIKey

• InChI 1.06: RWBHCBGHSHJQOQ-MRHFAZSRSA-N

PDB entries

Showing all 1 items

PDB-8bz3:
Structure od the carbohydrate reconition domain of Gal3 in comples with SAF-2-010