ChemComp-MS8: (2R,3aR,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-3,3a,5,6,7,7...

Basic information

• Entry: Database: PDB chemical components / ID: MS8
• Name: Name: (2R,3aR,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid

Chemical information

Composition

Formula: C₁₁H₁₇NO₆ / Number of atoms: 35 / Formula weight: 259.256 / Formal charge: 0

Others

3fvg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MS8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FVG

History

Create component	Jan 20, 2009
Modify descriptor	Jun 4, 2011

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Details

SMILES

• ACDLabs 10.04: O=C(O)C(N)CC2(OC1C(OCCC1)C2)C(=O)O
• CACTVS 3.341: N[CH](C[C]1(C[CH]2OCCC[CH]2O1)C(O)=O)C(O)=O
• OpenEye OEToolkits 1.5.0: C1CC2C(CC(O2)(CC(C(=O)O)N)C(=O)O)OC1

SMILES CANONICAL

• CACTVS 3.341: N[C@@H](C[C@@]1(C[C@H]2OCCC[C@H]2O1)C(O)=O)C(O)=O
• OpenEye OEToolkits 1.5.0: C1C[C@@H]2[C@@H](C[C@](O2)(C[C@@H](C(=O)O)N)C(=O)O)OC1

InChI

• InChI 1.03: InChI=1S/C11H17NO6/c12-6(9(13)14)4-11(10(15)16)5-8-7(18-11)2-1-3-17-8/h6-8H,1-5,12H2,(H,13,14)(H,15,16)/t6-,7+,8+,11+/m0/s1

InChIKey

• InChI 1.03: RZIYCCQNKHONBB-PRKAOEEVSA-N

SYSTEMATIC NAME

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

PDB entries

Showing all 2 items

PDB-3fvg:
Crystal structure of the human glutamate receptor, GluR5, ligand-binding core in complex with MSVIII-19 in space group P1

PDB-3gbb:
X-ray structure of iGluR5 ligand-binding core (S1S2) in complex with MSVIII-19 at 2.10A resolution