ChemComp-UVG: N,N-dimethyl-1H-pyrazole-4-carboxamide

Basic information

• Entry: Database: PDB chemical components / ID: UVG
• Name: Name: N,N-dimethyl-1H-pyrazole-4-carboxamide

Chemical information

Composition

Formula: C₆H₉N₃O / Number of atoms: 19 / Formula weight: 139.155 / Formal charge: 0

Others

5rk9

Type: non-polymer / PDB classification: HETAIN / Three letter code: UVG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RK9

History

Create component	Jun 2, 2020
Initial release	Jun 17, 2020

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

Details

SMILES

• ACDLabs 12.01: n1ncc(c1)C(N(C)C)=O
• CACTVS 3.385: CN(C)C(=O)c1c[nH]nc1
• OpenEye OEToolkits 2.0.7: CN(C)C(=O)c1c[nH]nc1

SMILES CANONICAL

• CACTVS 3.385: CN(C)C(=O)c1c[nH]nc1
• OpenEye OEToolkits 2.0.7: CN(C)C(=O)c1c[nH]nc1

InChI

• InChI 1.03: InChI=1S/C6H9N3O/c1-9(2)6(10)5-3-7-8-4-5/h3-4H,1-2H3,(H,7,8)

InChIKey

• InChI 1.03: XHOFWFVNVHZGMB-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N,N-dimethyl-1H-pyrazole-4-carboxamide
• OpenEye OEToolkits 2.0.7: ~{N},~{N}-dimethyl-1~{H}-pyrazole-4-carboxamide

PDB entries

Showing all 2 items

PDB-5rk9:
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z461898648

PDB-7h7e:
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z432057220 (CHIKV_MacB-x0732)