ChemComp-Y45: Agrocinopine D-like (C2-C2 linked; with two alpha-D-glucopyranoses)

Basic information

• Entry: Database: PDB chemical components / ID: Y45
• Name: Name: Agrocinopine D-like (C2-C2 linked; with two alpha-D-glucopyranoses); Synonyms: Agrocinopine D-like; bis[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate; D-glucose-2-phosphate-2-glucose

Chemical information

Composition

Formula: C₁₂H₂₃O₁₄P / Number of atoms: 50 / Formula weight: 422.276 / Formal charge: 0

Others

8chc

GLC

ALX

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y45 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CHC / Subcomponent: GLC, ALX

History

Create component	Jun 9, 2023
Other modification	Dec 3, 2023
Modify name	Dec 5, 2023
Initial release	Jan 24, 2024

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

Details

SMILES

• CACTVS 3.385: OC[CH]1O[CH](O)[CH](O[P](O)(=O)O[CH]2[CH](O)O[CH](CO)[CH](O)[CH]2O)[CH](O)[CH]1O
• OpenEye OEToolkits 2.0.7: C(C1C(C(C(C(O1)O)OP(=O)(O)OC2C(C(C(OC2O)CO)O)O)O)O)O

SMILES CANONICAL

• CACTVS 3.385: OC[C@H]1O[C@H](O)[C@H](O[P](O)(=O)O[C@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
• OpenEye OEToolkits 2.0.7: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OP(=O)(O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O)O)O)O

InChI

• InChI 1.06: InChI=1S/C12H23O14P/c13-1-3-5(15)7(17)9(11(19)23-3)25-27(21,22)26-10-8(18)6(16)4(2-14)24-12(10)20/h3-20H,1-2H2,(H,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1

InChIKey

• InChI 1.06: DCDHSOINTWUWCZ-NCFXGAEVSA-N

PDB entries

Showing all 3 items

PDB-8cay:
PBP AccA from A. tumefaciens Bo542 in complex with Agrocinopine D-like

PDB-8chc:
PBP AccA from A. vitis S4 in complex with Agrocinopine D-like

PDB-8ckd:
PBP AccA from A. fabrum C58 in complex with agrocinopine D-like