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- ChemComp-N7S: 4-hydroxy-3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: N7S
NameName: 4-hydroxy-3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide

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Chemical information

Composition
Formula: C11H17N3O5S / Number of atoms: 37 / Formula weight: 303.335 / Formal charge: 0
Others

6otk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N7S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OTK
History
Create componentMay 6, 2019
Initial releaseMay 6, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01c1cc(cc(c1O)NC(NCCCCO)=O)S(N)(=O)=O
CACTVS 3.385N[S](=O)(=O)c1ccc(O)c(NC(=O)NCCCCO)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1S(=O)(=O)N)NC(=O)NCCCCO)O

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(O)c(NC(=O)NCCCCO)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1S(=O)(=O)N)NC(=O)NCCCCO)O

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InChI

InChI 1.03InChI=1S/C11H17N3O5S/c12-20(18,19)8-3-4-10(16)9(7-8)14-11(17)13-5-1-2-6-15/h3-4,7,15-16H,1-2,5-6H2,(H2,12,18,19)(H2,13,14,17)

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InChIKey

InChI 1.03YIESVFNRTQHBOZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-hydroxy-3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
OpenEye OEToolkits 2.0.71-(4-oxidanylbutyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea

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PDB entries

Showing all 4 items

PDB-6otk:
Carbonic Anhydrase IX mimic complexed with ureido benzene sulfonamide MB10-596B

PDB-6otq:
Carbonic Anhydrase II complexed with ureic benzene sulfonamide MB10-596B

PDB-8fqz:
Carbonic Anhydrase II in complex with the alkyl urea 3j

PDB-8fr4:
Carbonic Anhydrase IX-mimic in complex with the alkyl urea compound 3j

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