ChemComp-5UE: [(2~{R})-1-[(4-ethanoyl-1,3-thiazol-2-yl)amino]-1-oxidanylidene-p...

Basic information

• Entry: Database: PDB chemical components / ID: 5UE
• Name: Name: [(2~{R})-1-[(4-ethanoyl-1,3-thiazol-2-yl)amino]-1-oxidanylidene-propan-2-yl]azanium

Chemical information

Composition

Formula: C₈H₁₂N₃O₂S / Number of atoms: 26 / Formula weight: 214.265 / Formal charge: 1

Others

5f36

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5UE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F36

History

Create component	Dec 2, 2015
Initial release	Dec 14, 2016

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Details

SMILES

• CACTVS 3.385: C[CH]([NH3+])C(=O)Nc1scc(n1)C(C)=O
• OpenEye OEToolkits 2.0.4: CC(C(=O)Nc1nc(cs1)C(=O)C)[NH3+]

SMILES CANONICAL

• CACTVS 3.385: C[C@@H]([NH3+])C(=O)Nc1scc(n1)C(C)=O
• OpenEye OEToolkits 2.0.4: C[C@H](C(=O)Nc1nc(cs1)C(=O)C)[NH3+]

InChI

• InChI 1.03: InChI=1S/C8H11N3O2S/c1-4(9)7(13)11-8-10-6(3-14-8)5(2)12/h3-4H,9H2,1-2H3,(H,10,11,13)/p+1/t4-/m1/s1

InChIKey

• InChI 1.03: PANDLZPWXMPQCI-SCSAIBSYSA-O

SYSTEMATIC NAME

• OpenEye OEToolkits 2.0.4: [(2~{R})-1-[(4-ethanoyl-1,3-thiazol-2-yl)amino]-1-oxidanylidene-propan-2-yl]azanium

PDB entries

Showing all 1 items

PDB-5f36:
Crystal structure of the bromodomain of human ATAD2 in complex with Compound A12