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- ChemComp-KAI: 3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: KAI
NameName: 3-(carboxymethyl)-4-isopropenylproline / Synonyms: KAINATE
Commentneurotransmitter, agonist*YM

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Chemical information

Composition
Formula: C10H15NO4 / Number of atoms: 30 / Formula weight: 213.23 / Formal charge: 0
Others

1gr2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KAI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1GR2
History
Create componentSep 22, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / KEGG_Ligand / 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)C1NCC(\C(=C)C)C1CC(=O)O
CACTVS 3.341CC(=C)[CH]1CN[CH]([CH]1CC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(=C)C1CNC(C1CC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1

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InChIKey

InChI 1.03VLSMHEGGTFMBBZ-OOZYFLPDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S,4S)-3-(carboxymethyl)-4-(1-methylethenyl)-L-proline
OpenEye OEToolkits 1.5.0(2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-yl-pyrrolidine-2-carboxylic acid

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