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- ChemComp-CGW: (2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: CGW
NameName: (2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid

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Chemical information

Composition
Formula: C9H11N3O4S / Number of atoms: 28 / Formula weight: 257.266 / Formal charge: 0
Others

6f29

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CGW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6F29
History
Create componentNov 27, 2017
Initial releaseFeb 28, 2018
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

CACTVS 3.385N[CH](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O
OpenEye OEToolkits 2.0.6C1C2=C(CS1)N(C(=O)NC2=O)CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O
OpenEye OEToolkits 2.0.6C1C2=C(CS1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C9H11N3O4S/c10-5(8(14)15)1-12-6-3-17-2-4(6)7(13)11-9(12)16/h5H,1-3,10H2,(H,14,15)(H,11,13,16)/t5-/m0/s1

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InChIKey

InChI 1.03PETHBUJXGHVGGK-YFKPBYRVSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid

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PDB entries

Showing all 2 items

PDB-6f29:
Crystal structure of the kainate receptor GluK3 ligand binding domain in complex with (S)-1-[2-Amino-2-carboxyethyl]-5,7-dihydrothieno[3,4-d]pyrimidin-2,4(1H,3H)-dione at resolution 2.6A

PDB-6yk2:
Structure of the AMPA receptor GluA2o ligand-binding domain (S1S2J) in complex with the compound (S)-1-[2'-Amino-2'-carboxyethyl]-5,7-dihydrothieno[3,4-d]pyrimidin- 2,4(1H,3H)-dione at resolution 1.60A

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