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- ChemComp-UBE: 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: UBE
NameName: 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)-5-phenylthiophene-2-carboxylic acid

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Chemical information

Composition
Formula: C20H19N3O6S / Number of atoms: 49 / Formula weight: 429.446 / Formal charge: 0
Others

2qs3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UBE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QS3
History
Create componentSep 11, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 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 10.04O=C(O)c1sc(cc1CN2C(=O)C(=CN(C2=O)CC(C(=O)O)N)C)c3ccccc3
CACTVS 3.341CC1=CN(C[CH](N)C(O)=O)C(=O)N(Cc2cc(sc2C(O)=O)c3ccccc3)C1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)N(C1=O)Cc2cc(sc2C(=O)O)c3ccccc3)CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.341CC1=CN(C[C@H](N)C(O)=O)C(=O)N(Cc2cc(sc2C(O)=O)c3ccccc3)C1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)N(C1=O)Cc2cc(sc2C(=O)O)c3ccccc3)C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C20H19N3O6S/c1-11-8-22(10-14(21)18(25)26)20(29)23(17(11)24)9-13-7-15(30-16(13)19(27)28)12-5-3-2-4-6-12/h2-8,14H,9-10,21H2,1H3,(H,25,26)(H,27,28)/t14-/m0/s1

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InChIKey

InChI 1.03LCZDCKMQSBGXAH-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)-5-phenylthiophene-2-carboxylic acid
OpenEye OEToolkits 1.5.03-[[3-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-5-methyl-2,6-dioxo-pyrimidin-1-yl]methyl]-5-phenyl-thiophene-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2qs3:
Crystal structure of the GluR5 ligand binding core dimer in complex with UBP316 at 1.76 Angstroms resolution

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