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- ChemComp-3HU: (S)-1-(2'-AMINO-2'-CARBOXYETHYL)-3-[(2-CARBOXYTHIEN-3-YL)METHYL]T... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3HU
NameName: (S)-1-(2'-amino-2'-carboxyethyl)-3-[(2-carboxythien-3-yl)methyl]thieno[3,4-D]pyrimidin-2,4-dione

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Chemical information

Composition
Formula: C15H13N3O6S2 / Number of atoms: 39 / Formula weight: 395.41 / Formal charge: 0
Others

3s2v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3HU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3S2V
History
Create componentMay 20, 2011
Modify nameJun 13, 2011
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 12.01O=C(O)C(N)CN1C(=O)N(C(=O)c2cscc12)Cc3c(scc3)C(=O)O
CACTVS 3.370N[CH](CN1C(=O)N(Cc2ccsc2C(O)=O)C(=O)c3cscc13)C(O)=O
OpenEye OEToolkits 1.7.2c1csc(c1CN2C(=O)c3cscc3N(C2=O)CC(C(=O)O)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.370N[C@@H](CN1C(=O)N(Cc2ccsc2C(O)=O)C(=O)c3cscc13)C(O)=O
OpenEye OEToolkits 1.7.2c1csc(c1CN2C(=O)c3cscc3N(C2=O)C[C@@H](C(=O)O)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C15H13N3O6S2/c16-9(13(20)21)4-17-10-6-25-5-8(10)12(19)18(15(17)24)3-7-1-2-26-11(7)14(22)23/h1-2,5-6,9H,3-4,16H2,(H,20,21)(H,22,23)/t9-/m0/s1

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InChIKey

InChI 1.03LSNSPQPOGKSTHQ-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 12.013-({1-[(2S)-2-amino-2-carboxyethyl]-2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl}methyl)thiophene-2-carboxylic acid
OpenEye OEToolkits 1.7.23-[[1-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-2,4-bis(oxidanylidene)thieno[3,4-d]pyrimidin-3-yl]methyl]thiophene-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3s2v:
Crystal Structure of the Ligand Binding Domain of GluK1 in Complex with an Antagonist (S)-1-(2'-Amino-2'-carboxyethyl)-3-[(2-carboxythien-3-yl)methyl]thieno[3,4-d]pyrimidin-2,4-dione at 2.5 A Resolution

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