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- ChemComp-82U: 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 82U
NameName: 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid
Commentmedication*YM

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Chemical information

Composition
Formula: C17H20N2O5S / Number of atoms: 45 / Formula weight: 364.416 / Formal charge: 0
Others

7s1x

Type: non-polymer / PDB classification: HETAIN / Three letter code: 82U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7S1X
History
Create componentSep 3, 2021
Initial releaseMay 25, 2022
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / 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 12.01O=S(N)(=O)c1cc(cc(NCCCC)c1Oc1ccccc1)C(=O)O
CACTVS 3.385CCCCNc1cc(cc(c1Oc2ccccc2)[S](N)(=O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCCNc1cc(cc(c1Oc2ccccc2)[S](N)(=O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)

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InChIKey

InChI 1.03MAEIEVLCKWDQJH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid
OpenEye OEToolkits 2.0.73-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid

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PDB entries

Showing all 3 items

PDB-7s1x:
Cryo-EM structure of human NKCC1 K289NA492EL671C bound with bumetanide

PDB-7s1y:
Cryo-EM structure of human NKCC1 K289NA492E bound with bumetanide

PDB-7smp:
CryoEM structure of NKCC1 Bu-I

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