ChemComp-VW4: (2S)-2-phenylpropane-1-sulfonamide

Basic information

• Entry: Database: PDB chemical components / ID: VW4
• Name: Name: (2S)-2-phenylpropane-1-sulfonamide

Chemical information

Composition

Formula: C₉H₁₃NO₂S / Number of atoms: 26 / Formula weight: 199.27 / Formal charge: 0

Others

5rlj

Type: non-polymer / PDB classification: HETAIN / Three letter code: VW4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RLJ

History

Create component	Sep 17, 2020
Initial release	Sep 30, 2020

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

Details

SMILES

• ACDLabs 12.01: NS(CC(c1ccccc1)C)(=O)=O
• CACTVS 3.385: C[CH](C[S](N)(=O)=O)c1ccccc1
• OpenEye OEToolkits 2.0.7: CC(CS(=O)(=O)N)c1ccccc1

SMILES CANONICAL

• CACTVS 3.385: C[C@H](C[S](N)(=O)=O)c1ccccc1
• OpenEye OEToolkits 2.0.7: C[C@H](CS(=O)(=O)N)c1ccccc1

InChI

• InChI 1.03: InChI=1S/C9H13NO2S/c1-8(7-13(10,11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,10,11,12)/t8-/m1/s1

InChIKey

• InChI 1.03: HXLOQIXEAPZOSG-MRVPVSSYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (2S)-2-phenylpropane-1-sulfonamide
• OpenEye OEToolkits 2.0.7: (2~{S})-2-phenylpropane-1-sulfonamide

PDB entries

Showing all 5 items

PDB-13sv:
PanDDA analysis group deposition -- IDOL RING domain in complex with Z954606858

PDB-5rlj:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1407673036

PDB-7h4c:
Group deposition for crystallographic fragment screening of Coxsackievirus A16 (G-10) 2A protease -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with Z954606858 (A71EV2A-x0719)

PDB-7hm4:
PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z1407673036

PDB-9hfd:
Crystal structure of human TRF1 TRFH domain in complex with compound 9