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- ChemComp-1S3: (2R,3aR,5R,6S,7S,7aR)-5-(hydroxymethyl)tetrahydro-3aH-[1,3,2]diox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1S3
NameName: (2R,3aR,5R,6S,7S,7aR)-5-(hydroxymethyl)tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyran-2,6,7-triol 2-oxide
Synonyms: Glucose1,2cyclic phosphate

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Chemical information

Composition
Formula: C6H11O8P / Number of atoms: 26 / Formula weight: 242.121 / Formal charge: 0
Others

4kq2

GLC

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 1S3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KQ2 / Parent comp.: GLC
History
Create componentMay 15, 2013
Initial releaseDec 11, 2013
Other modificationJul 3, 2020
Modify parent residueJul 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=P1(OC2C(O)C(O)C(OC2O1)CO)O
CACTVS 3.370OC[CH]1O[CH]2O[P](O)(=O)O[CH]2[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C(C1C(C(C2C(O1)OP(=O)(O2)O)O)O)O

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SMILES CANONICAL

CACTVS 3.370OC[C@H]1O[C@@H]2O[P](O)(=O)O[C@@H]2[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@@H]2[C@H](O1)OP(=O)(O2)O)O)O)O

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InChI

InChI 1.03InChI=1S/C6H11O8P/c7-1-2-3(8)4(9)5-6(12-2)14-15(10,11)13-5/h2-9H,1H2,(H,10,11)/t2-,3-,4+,5-,6-/m1/s1

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InChIKey

InChI 1.03PUJJEEQZLDDQPG-VFUOTHLCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3aR,5R,6S,7S,7aR)-5-(hydroxymethyl)tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyran-2,6,7-triol 2-oxide
OpenEye OEToolkits 1.7.6(3aR,5R,6S,7S,7aR)-5-(hydroxymethyl)-2-oxidanyl-2-oxidanylidene-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyr

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PDB entries

Showing all 1 items

PDB-4kq2:
Glucose1,2cyclic phosphate bound activated state of Yeast Glycogen Synthase

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