ChemComp-UB1: 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydr...

Basic information

• Entry: Database: PDB chemical components / ID: UB1
• Name: Name: 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)-4,5-dibromothiophene-2-carboxylic acid

Chemical information

Composition

Formula: C₁₄H₁₃Br₂N₃O₆S / Number of atoms: 39 / Formula weight: 511.143 / Formal charge: 0

Others

2qs1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UB1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QS1

History

Create component	Sep 11, 2007
Modify aromatic flag	Jun 4, 2011
Modify descriptor	Jun 4, 2011

• External links: UniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 10.04: Brc1c(c(sc1Br)C(=O)O)CN2C(=O)C(=CN(C2=O)CC(C(=O)O)N)C
• CACTVS 3.341: CC1=CN(C[CH](N)C(O)=O)C(=O)N(Cc2c(Br)c(Br)sc2C(O)=O)C1=O
• OpenEye OEToolkits 1.5.0: CC1=CN(C(=O)N(C1=O)Cc2c(c(sc2C(=O)O)Br)Br)CC(C(=O)O)N

SMILES CANONICAL

• CACTVS 3.341: CC1=CN(C[C@H](N)C(O)=O)C(=O)N(Cc2c(Br)c(Br)sc2C(O)=O)C1=O
• OpenEye OEToolkits 1.5.0: CC1=CN(C(=O)N(C1=O)Cc2c(c(sc2C(=O)O)Br)Br)C[C@@H](C(=O)O)N

InChI

• InChI 1.03: InChI=1S/C14H13Br2N3O6S/c1-5-2-18(4-7(17)12(21)22)14(25)19(11(5)20)3-6-8(15)10(16)26-9(6)13(23)24/h2,7H,3-4,17H2,1H3,(H,21,22)(H,23,24)/t7-/m0/s1

InChIKey

• InChI 1.03: VDFYFXPYXBDMBE-ZETCQYMHSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)-4,5-dibromothiophene-2-carboxylic acid
• OpenEye OEToolkits 1.5.0: 3-[[3-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-5-methyl-2,6-dioxo-pyrimidin-1-yl]methyl]-4,5-dibromo-thiophene-2-carboxylic acid

PDB entries

Showing all 1 items

PDB-2qs1:
Crystal structure of the GluR5 ligand binding core dimer in complex with UBP315 at 1.80 Angstroms resolution