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- ChemComp-GC3: (3AR,5R,6S,7R,7AR)-2,5-BIS(HYDROXYMETHYL)-5,6,7,7A-TETRAHYDRO-3AH... -

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Basic information

EntryDatabase: PDB chemical components / ID: GC3
NameName: (3ar,5R,6S,7R,7ar)-2,5-bis(hydroxymethyl)-5,6,7,7A-tetrahydro-3ah-pyrano[3,2-D][1,3]oxazole-6,7-diol

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Chemical information

Composition
Formula: C8H13NO6 / Number of atoms: 28 / Formula weight: 219.192 / Formal charge: 0
Others

2xwf
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: GC3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XWF
History
Create componentNov 2, 2010
Modify descriptorJun 4, 2011
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 10.04N1=C(OC2OC(C(O)C(O)C12)CO)CO
CACTVS 3.352OC[CH]1O[CH]2OC(=N[CH]2[CH](O)[CH]1O)CO
OpenEye OEToolkits 1.6.1C(C1C(C(C2C(O1)OC(=N2)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.352OC[C@H]1O[C@@H]2OC(=N[C@@H]2[C@@H](O)[C@@H]1O)CO
OpenEye OEToolkits 1.6.1C([C@@H]1[C@H]([C@@H]([C@@H]2[C@H](O1)OC(=N2)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C8H13NO6/c10-1-3-6(12)7(13)5-8(14-3)15-4(2-11)9-5/h3,5-8,10-13H,1-2H2/t3-,5-,6-,7-,8-/m1/s1

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InChIKey

InChI 1.03FAUNLXBEFZYFSG-PNAXYBNRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3aR,5R,6S,7R,7aR)-2,5-bis(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole-6,7-diol
OpenEye OEToolkits 1.6.1(3aR,5R,6S,7R,7aR)-2,5-bis(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[5,6-d][1,3]oxazole-6,7-diol

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PDB-4aiu:
A complex structure of BtGH84

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