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- ChemComp-N84: 4-hydroxy-3-({[(pyridin-4-yl)methyl]carbamoyl}amino)benzene-1-sul... -

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Basic information

EntryDatabase: PDB chemical components / ID: N84
NameName: 4-hydroxy-3-({[(pyridin-4-yl)methyl]carbamoyl}amino)benzene-1-sulfonamide

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Chemical information

Composition
Formula: C13H14N4O4S / Number of atoms: 36 / Formula weight: 322.34 / Formal charge: 0
Others

6oti

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N84 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OTI
History
Create componentMay 6, 2019
Initial releaseMay 6, 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 12.01c1cc(cc(c1O)NC(NCc2ccncc2)=O)S(N)(=O)=O
CACTVS 3.385N[S](=O)(=O)c1ccc(O)c(NC(=O)NCc2ccncc2)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1S(=O)(=O)N)NC(=O)NCc2ccncc2)O

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(O)c(NC(=O)NCc2ccncc2)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1S(=O)(=O)N)NC(=O)NCc2ccncc2)O

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InChI

InChI 1.03InChI=1S/C13H14N4O4S/c14-22(20,21)10-1-2-12(18)11(7-10)17-13(19)16-8-9-3-5-15-6-4-9/h1-7,18H,8H2,(H2,14,20,21)(H2,16,17,19)

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InChIKey

InChI 1.03QHMKXYXSZRKDAT-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 4 items

PDB-6oti:
Carbonic Anhydrase IX mimic complexed with ureic benzene sulfonamide MB9-561B

PDB-6oto:
Carbonic Anhydrase II complexed with ureic benzene sulfonamide MB9-561B

PDB-8fqx:
Carbonic Anhydrase II in complex with the alkyl ureas 3g

PDB-8fr1:
Carbonic Anhydrase IX in complex with the alkyl urea compound 3g

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