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- ChemComp-DYH: (2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-7-(m... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: DYH
NameName: (2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-7-(methylamino)hexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid

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Chemical information

Composition
Formula: C12H20N2O7 / Number of atoms: 41 / Formula weight: 304.296 / Formal charge: 0
Others

2znt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DYH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZNT
History
Create componentMay 8, 2008
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / GtoPharmacology / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04O=C(O)C(N)CC2(OC1C(OCC(O)C1NC)C2)C(=O)O
CACTVS 3.341CN[CH]1[CH](O)CO[CH]2C[C](C[CH](N)C(O)=O)(O[CH]12)C(O)=O
OpenEye OEToolkits 1.5.0CNC1C(COC2C1OC(C2)(CC(C(=O)O)N)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341CN[C@@H]1[C@H](O)CO[C@@H]2C[C@@](C[C@H](N)C(O)=O)(O[C@H]12)C(O)=O
OpenEye OEToolkits 1.5.0CN[C@@H]1[C@@H](CO[C@H]2[C@@H]1O[C@@](C2)(C[C@@H](C(=O)O)N)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C12H20N2O7/c1-14-8-6(15)4-20-7-3-12(11(18)19,21-9(7)8)2-5(13)10(16)17/h5-9,14-15H,2-4,13H2,1H3,(H,16,17)(H,18,19)/t5-,6+,7+,8+,9-,12+/m0/s1

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InChIKey

InChI 1.03YUSZFKPLFIQTGF-FDNSHYBFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-7-(methylamino)hexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid (non-preferred name)
OpenEye OEToolkits 1.5.0(2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-6-hydroxy-7-methylamino-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid

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PDB entries

Showing all 3 items

PDB-2znt:
Crystal structure of the ligand-binding core of the human ionotropic glutamate receptor, GluR5, in complex with a novel selective agonist, dysiherbaine

PDB-3fv1:
Crystal Structure of the human glutamate receptor, GluR5, ligand-binding core in complex with dysiherbaine in space group P1

PDB-3gba:
X-ray structure of iGluR5 ligand-binding core (S1S2) in complex with dysiherbaine at 1.35A resolution

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