ChemComp-B1A: ~{N}-(4-phenylazanylphenyl)ethanamide

Basic information

• Entry: Database: PDB chemical components / ID: B1A
• Name: Name: ~{N}-(4-phenylazanylphenyl)ethanamide

Chemical information

Composition

Formula: C₁₄H₁₄N₂O / Number of atoms: 31 / Formula weight: 226.274 / Formal charge: 0

Others

5q28

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B1A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Q28

History

Create component	Jul 28, 2017
Initial release	Aug 8, 2018

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: CC(=O)Nc1ccc(Nc2ccccc2)cc1
• OpenEye OEToolkits 2.0.6: CC(=O)Nc1ccc(cc1)Nc2ccccc2

SMILES CANONICAL

• CACTVS 3.385: CC(=O)Nc1ccc(Nc2ccccc2)cc1
• OpenEye OEToolkits 2.0.6: CC(=O)Nc1ccc(cc1)Nc2ccccc2

InChI

• InChI 1.03: InChI=1S/C14H14N2O/c1-11(17)15-13-7-9-14(10-8-13)16-12-5-3-2-4-6-12/h2-10,16H,1H3,(H,15,17)

InChIKey

• InChI 1.03: QAIADKFUCPEVKW-UHFFFAOYSA-N

SYSTEMATIC NAME

• OpenEye OEToolkits 2.0.6: ~{N}-(4-phenylazanylphenyl)ethanamide

PDB entries

Showing all 5 items

PDB-13su:
PanDDA analysis group deposition -- IDOL RING domain in complex with Z68404778

PDB-5q28:
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A in complex with FMOPL000186a

PDB-5s35:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z68404778

PDB-7b99:
Notum Fragment 283

PDB-7i2b:
Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z68404778 (DNV2_NS5A-x0249)