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- ChemComp-ALX: 2-O-phosphono-alpha-D-glucopyranose -

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Basic information

EntryDatabase: PDB chemical components / ID: ALX
NameName: 2-O-phosphono-alpha-D-glucopyranose
Synonyms: 2-O-phosphono-alpha-D-glucose; 2-O-phosphono-D-glucose; 2-O-phosphono-glucose

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Chemical information

Composition
Formula: C6H13O9P / Number of atoms: 29 / Formula weight: 260.136 / Formal charge: 0
Others

4ra1

GLC

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: ALX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RA1 / Parent comp.: GLC
History
Create componentSep 11, 2014
Initial releaseAug 19, 2015
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify synonymsJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
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

ACDLabs 12.01O=P(OC1C(O)C(O)C(OC1O)CO)(O)O
CACTVS 3.385OC[CH]1O[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)O)OP(=O)(O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OP(=O)(O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(6(10)14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1

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InChIKey

InChI 1.03SIUIENVKPUKAHD-DVKNGEFBSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-O-phosphono-alpha-D-glucopyranose
OpenEye OEToolkits 1.7.6[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] dihydrogen phosphate

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.0a-D-Glcp2PO3

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PDB entries

Showing all 6 items

PDB-4ra1:
PBP AccA from A. tumefaciens C58 in complex with D-Glucose-2-phosphate

PDB-8cb9:
PBP AccA from A. tumefaciens Bo542 in complex with D-Glucose-2-phosphate

PDB-8cdo:
PBP AccA-F144YG440Q from A. tumefaciens Bo542 in complex with agrocinopine C-like

PDB-8ch3:
PBP AccA from A. vitis S4 in complex with Agrocinopine C-like

PDB-8ci6:
PBP AccA from A. vitis S4 in complex with D-glucose-2-phosphate (G2P)

PDB-8cko:
PBP AccA from A.tumefaciens C58 in complex with agrocinopine C-like

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