ChemComp-QIF: 1-deoxy-7-O-phosphono-alpha-D-gluco-hept-2-ulopyranose

Basic information

• Entry: Database: PDB chemical components / ID: QIF
• Name: Name: 1-deoxy-7-O-phosphono-alpha-D-gluco-hept-2-ulopyranose; Synonyms: 1-deoxy-7-O-phosphono-alpha-D-gluco-hept-2-ulose; 1-deoxy-7-O-phosphono-D-gluco-hept-2-ulose

Chemical information

Composition

Formula: C₇H₁₅O₉P / Number of atoms: 32 / Formula weight: 274.162 / Formal charge: 0

Others

6n1e

GLC

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: QIF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6N1E / Parent comp.: GLC

History

Create component	Nov 9, 2018
Initial release	May 1, 2019
Other modification	Jul 3, 2020
Modify parent residue	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

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

Details

SMILES

• ACDLabs 12.01: C1(C(C(O)C(C(COP(=O)(O)O)O1)O)O)(O)C
• CACTVS 3.385: C[C]1(O)O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O
• OpenEye OEToolkits 2.0.6: CC1(C(C(C(C(O1)COP(=O)(O)O)O)O)O)O

SMILES CANONICAL

• CACTVS 3.385: C[C@]1(O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O
• OpenEye OEToolkits 2.0.6: C[C@]1([C@@H]([C@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O)O)O

InChI

• InChI 1.03: InChI=1S/C7H15O9P/c1-7(11)6(10)5(9)4(8)3(16-7)2-15-17(12,13)14/h3-6,8-11H,2H2,1H3,(H2,12,13,14)/t3-,4-,5+,6-,7+/m1/s1

InChIKey

• InChI 1.03: DFHDZDLZUMUBKN-ZFYZTMLRSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 1-deoxy-7-O-phosphono-alpha-D-gluco-hept-2-ulopyranose
• OpenEye OEToolkits 2.0.6: [(2~{R},3~{S},4~{S},5~{R},6~{S})-6-methyl-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate

PDB entries

Showing all 1 items

PDB-6n1e:
Crystal structure of X. citri phosphoglucomutase in complex with 1-methyl-glucose 6-phosphate