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- ChemComp-IBC: 3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]ISOXAZOL-4-YL)-L-ALANINE -

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Basic information

EntryDatabase: PDB chemical components / ID: IBC
NameName: 3-(3-hydroxy-7,8-dihydro-6H-cyclohepta[D]isoxazol-4-yl)-L-alanine
Synonyms: 2-AMINO-3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]-4-ISOXAZOLYL)PROPIONIC ACID

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Chemical information

Composition
Formula: C11H14N2O4 / Number of atoms: 31 / Formula weight: 238.24 / Formal charge: 0
Others

1wvj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IBC / Model coordinates PDB-ID: 1WVJ
History
Create componentDec 16, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / 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=CCCCc1onc(O)c12
CACTVS 3.341N[CH](CC1=CCCCc2onc(O)c12)C(O)=O
OpenEye OEToolkits 1.5.0C1CC=C(c2c(onc2O)C1)CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.341N[C@@H](CC1=CCCCc2onc(O)c12)C(O)=O
OpenEye OEToolkits 1.5.0C1CC=C(c2c(onc2O)C1)C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/t7-/m0/s1

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InChIKey

InChI 1.03HJEPOXZLPHUVFE-ZETCQYMHSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(3-hydroxy-7,8-dihydro-6H-cyclohepta[d]isoxazol-4-yl)-L-alanine
OpenEye OEToolkits 1.5.0(2S)-2-amino-3-(3-hydroxy-7,8-dihydro-6H-cyclohepta[d][1,2]oxazol-4-yl)propanoic acid

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PDB entries

Showing all 2 items

PDB-1wvj:
Exploring the GluR2 ligand-binding core in complex with the bicyclic AMPA analogue (S)-4-AHCP

PDB-2wky:
Crystal structure of the ligand-binding core of GluR5 in complex with the agonist 4-AHCP

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