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- ChemComp-XOF: 2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-[2-(2-oxopyrrolidin-1-yl)ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: XOF
NameName: 2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzamide

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Chemical information

Composition
Formula: C25H24ClN3O4S / Number of atoms: 58 / Formula weight: 497.994 / Formal charge: 0
Others

8fbm

Type: non-polymer / PDB classification: HETAIN / Three letter code: XOF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FBM
History
Create componentDec 2, 2022
Initial releaseMay 31, 2023
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01CCN(c1ccccc1)S(=O)(=O)c1cc(c(Cl)cc1)C(=O)Nc1ccccc1N1CCCC1=O
CACTVS 3.385CCN(c1ccccc1)[S](=O)(=O)c2ccc(Cl)c(c2)C(=O)Nc3ccccc3N4CCCC4=O
OpenEye OEToolkits 2.0.7CCN(c1ccccc1)S(=O)(=O)c2ccc(c(c2)C(=O)Nc3ccccc3N4CCCC4=O)Cl

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SMILES CANONICAL

CACTVS 3.385CCN(c1ccccc1)[S](=O)(=O)c2ccc(Cl)c(c2)C(=O)Nc3ccccc3N4CCCC4=O
OpenEye OEToolkits 2.0.7CCN(c1ccccc1)S(=O)(=O)c2ccc(c(c2)C(=O)Nc3ccccc3N4CCCC4=O)Cl

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InChI

InChI 1.06InChI=1S/C25H24ClN3O4S/c1-2-29(18-9-4-3-5-10-18)34(32,33)19-14-15-21(26)20(17-19)25(31)27-22-11-6-7-12-23(22)28-16-8-13-24(28)30/h3-7,9-12,14-15,17H,2,8,13,16H2,1H3,(H,27,31)

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InChIKey

InChI 1.06DXAJOSDSBRJHSK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-5-[ethyl(phenyl)sulfamoyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzamide
OpenEye OEToolkits 2.0.72-chloranyl-5-[ethyl(phenyl)sulfamoyl]-~{N}-[2-(2-oxidanylidenepyrrolidin-1-yl)phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-8fbm:
Crystal structure of Cryptosporidium parvum N-myristoyltransferase with bound myristoyl-CoA and inhibitor 1

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