ChemComp-H6Q: 2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]...

Basic information

• Entry: Database: PDB chemical components / ID: H6Q
• Name: Name: 2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-beta-D-glucopyranose; Synonyms: [(2~{S})-1,1-bis(oxidanyl)propan-2-yl]

Chemical information

Composition

Formula: C₉H₁₉O₁₁P / Number of atoms: 40 / Formula weight: 334.214 / Formal charge: 0

Others

6i7w

BGC

Type: D-saccharide, beta linking / PDB classification: ATOMS / Three letter code: H6Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6I7W / Parent comp.: BGC

History

Create component	Nov 19, 2018
Initial release	Jan 23, 2019
Other modification	Jul 3, 2020
Modify parent residue	Jul 17, 2020
Modify name	Jul 17, 2020
Modify synonyms	Jul 17, 2020
Modify internal type	Jul 17, 2020
Modify linking type	Jul 17, 2020
Modify atom id	Jul 17, 2020
Modify component atom id	Jul 17, 2020
Modify leaving atom flag	Jul 17, 2020

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Details

SMILES

• CACTVS 3.385: C[CH](O[P](O)(=O)O[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O)C(O)O
• OpenEye OEToolkits 2.0.6: CC(C(O)O)OP(=O)(O)OC1C(C(C(OC1O)CO)O)O

SMILES CANONICAL

• CACTVS 3.385: C[C@H](O[P](O)(=O)O[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)O
• OpenEye OEToolkits 2.0.6: C[C@@H](C(O)O)OP(=O)(O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O

InChI

• InChI 1.03: InChI=1S/C9H19O11P/c1-3(8(13)14)19-21(16,17)20-7-6(12)5(11)4(2-10)18-9(7)15/h3-15H,2H2,1H3,(H,16,17)/t3-,4+,5+,6-,7+,9+/m0/s1

InChIKey

• InChI 1.03: SILWFZFNYLTARD-AVLLYLPDSA-N

PDB entries

Showing all 1 items

PDB-6i7w:
Structure of the periplasmic binding protein (PBP) AccA in complex with 2-glucose-2-O-lactic acid phosphate (G2LP) from Agrobacterium fabrum C58