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- ChemComp-N8A: 4-hydroxy-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}amino)benzene-1-su... -

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Basic information

EntryDatabase: PDB chemical components / ID: N8A
NameName: 4-hydroxy-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}amino)benzene-1-sulfonamide

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Chemical information

Composition
Formula: C14H16N4O4S / Number of atoms: 39 / Formula weight: 336.366 / Formal charge: 0
Others

6otp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N8A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OTP
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 12.01c1cccnc1CCNC(Nc2cc(ccc2O)S(=O)(=O)N)=O
CACTVS 3.385N[S](=O)(=O)c1ccc(O)c(NC(=O)NCCc2ccccn2)c1
OpenEye OEToolkits 2.0.7c1ccnc(c1)CCNC(=O)Nc2cc(ccc2O)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(O)c(NC(=O)NCCc2ccccn2)c1
OpenEye OEToolkits 2.0.7c1ccnc(c1)CCNC(=O)Nc2cc(ccc2O)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C14H16N4O4S/c15-23(21,22)11-4-5-13(19)12(9-11)18-14(20)17-8-6-10-3-1-2-7-16-10/h1-5,7,9,19H,6,8H2,(H2,15,21,22)(H2,17,18,20)

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InChIKey

InChI 1.03BTQJGTGBPQIYNN-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 4 items

PDB-6otm:
Carbonic Anhydrase IX mimic complexed with ureic benzene sulfonamide MB10-586B

PDB-6otp:
Carbonic Anhydrase II complexed with ureic benzene sulfonamide MB10-586B

PDB-8fqy:
Carbonic Anhydrase II in complex with the alkyl urea 3h

PDB-8fr2:
Carbonic Anhydrase IX-mimic in complex with the alkyl urea compound 3h

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