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- ChemComp-4MB: 4-[(METHYLSULFONYL)AMINO]BENZOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: 4MB
NameName: 4-[(methylsulfonyl)amino]benzoic acid

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Chemical information

Composition
Formula: C8H9NO4S / Number of atoms: 23 / Formula weight: 215.226 / Formal charge: 0
Others

2hds

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4MB / Model coordinates PDB-ID: 2HDS
History
Create componentJun 21, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04O=S(=O)(Nc1ccc(cc1)C(=O)O)C
CACTVS 3.341C[S](=O)(=O)Nc1ccc(cc1)C(O)=O
OpenEye OEToolkits 1.5.0CS(=O)(=O)Nc1ccc(cc1)C(=O)O

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SMILES CANONICAL

CACTVS 3.341C[S](=O)(=O)Nc1ccc(cc1)C(O)=O
OpenEye OEToolkits 1.5.0CS(=O)(=O)Nc1ccc(cc1)C(=O)O

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InChI

InChI 1.03InChI=1S/C8H9NO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)

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InChIKey

InChI 1.03SROHFTOYGFCJAF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[(methylsulfonyl)amino]benzoic acid
OpenEye OEToolkits 1.5.04-(methylsulfonylamino)benzoic acid

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PDB entries

Showing all 4 items

PDB-2hds:
AmpC beta-lactamase in complex with 4-Methanesulfonylamino benzoic acid

PDB-5rsv:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000340465

PDB-7ft9:
SDCBP PanDDA analysis group deposition -- The PDZ domans of SDCBP in complex with Z45636695

PDB-7gq7:
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z45636695

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