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- ChemComp-RY4: N-[4-(aminomethyl)phenyl]methanesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: RY4
NameName: N-[4-(aminomethyl)phenyl]methanesulfonamide

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Chemical information

Composition
Formula: C8H12N2O2S / Number of atoms: 25 / Formula weight: 200.258 / Formal charge: 0
Others

5r50

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RY4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5R50
History
Create componentFeb 28, 2020
Initial releaseJul 1, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01N(S(C)(=O)=O)c1ccc(cc1)CN
CACTVS 3.385C[S](=O)(=O)Nc1ccc(CN)cc1
OpenEye OEToolkits 2.0.6CS(=O)(=O)Nc1ccc(cc1)CN

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)Nc1ccc(CN)cc1
OpenEye OEToolkits 2.0.6CS(=O)(=O)Nc1ccc(cc1)CN

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InChI

InChI 1.03InChI=1S/C8H12N2O2S/c1-13(11,12)10-8-4-2-7(6-9)3-5-8/h2-5,10H,6,9H2,1H3

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InChIKey

InChI 1.03IZJVPNBRAKIMBK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-(aminomethyl)phenyl]methanesulfonamide
OpenEye OEToolkits 2.0.6~{N}-[4-(aminomethyl)phenyl]methanesulfonamide

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PDB entries

Showing all 3 items

PDB-5r50:
PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13371a

PDB-5rm1:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z426041412

PDB-7h2z:
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 Z426041412 (A71EV2A-x0229)

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