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- ChemComp-DOQ: (2S,3S,4S)-2-CARBOXY-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-1,3-HEXADIE... -

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Basic information

EntryDatabase: PDB chemical components / ID: DOQ
NameName: (2S,3S,4S)-2-carboxy-4-[(1Z,3E,5R)-5-carboxy-1-methyl-1,3-hexadienyl]-3-pyrrolidineacetic acid
Synonyms: (2S,3S,4S)-3-CARBOXYMETHYL-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-HEXA-1,3-DIENYL]-PYRROLIDINE-2-CARBOXYLIC ACID; DOMOIC

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Chemical information

Composition
Formula: C15H21NO6 / Number of atoms: 43 / Formula weight: 311.33 / Formal charge: 0
Others

1yae

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DOQ / Model coordinates PDB-ID: 1YAE
History
Create componentJan 14, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(O)C(/C=C/C=C(\C1C(C(C(=O)O)NC1)CC(=O)O)C)C
CACTVS 3.341C[CH](C=CC=C(C)[CH]1CN[CH]([CH]1CC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C=CC=C(C)C1CNC(C1CC(=O)O)C(=O)O)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1

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InChIKey

InChI 1.03VZFRNCSOCOPNDB-AOKDLOFSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S,4S)-3-(carboxymethyl)-4-[(1Z,3E,5R)-5-carboxy-1-methylhexa-1,3-dien-1-yl]-L-proline
OpenEye OEToolkits 1.5.0(2S,3S,4S)-3-(carboxymethyl)-4-[(2Z,4E,6R)-7-hydroxy-6-methyl-7-oxo-hepta-2,4-dien-2-yl]pyrrolidine-2-carboxylic acid

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PDB entries

Showing all 6 items

PDB-1yae:
Structure of the Kainate Receptor Subunit GluR6 Agonist Binding Domain Complexed with Domoic Acid

PDB-2pbw:
Crystal Structure of the Ligand-Binding Core of iGluR5 in Complex with the Partial agonist Domoic Acid at 2.5 A Resolution

PDB-8gc2:
Domoate-bound GluK2 kainate receptor in partially-open conformation 1

PDB-8gc3:
Domote-bound GluK2 kainate receptors in partially-open conformation 2

PDB-8gc4:
Domoate-bound GluK2 kainate receptor in partially-open conformation 3

PDB-8gc5:
Domoate-bound GluK2 kainate receptors in non-active conformation

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