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- ChemComp-NIM: 4-NITRO-2-PHENOXYMETHANESULFONANILIDE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: NIM
NameName: 4-nitro-2-phenoxymethanesulfonanilide / Synonyms: NIMESULIDE
Commentmedication, antiinflammatory*YM

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Chemical information

Composition
Formula: C13H12N2O5S / Number of atoms: 33 / Formula weight: 308.31 / Formal charge: 0
Others

1zwp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NIM / Model coordinates PDB-ID: 1ZWP
History
Create componentJun 20, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / 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 10.04[O-][N+](=O)c2cc(Oc1ccccc1)c(cc2)NS(=O)(=O)C
CACTVS 3.341C[S](=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341C[S](=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3

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InChIKey

InChI 1.03HYWYRSMBCFDLJT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
OpenEye OEToolkits 1.5.0N-(4-nitro-2-phenoxy-phenyl)methanesulfonamide

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PDB entries

Showing all 5 items

PDB-1zwp:
The atomic resolution Crystal structure of the Phospholipase A2 (PLA2) complex with Nimesulide reveals its weaker binding to PLA2

PDB-2oth:
Crystal structure of a ternary complex of phospholipase A2 with indomethacin and nimesulide at 2.9 A resolution

PDB-3e9x:
Crystal Structure of the Complex of C-lobe of Lactoferrin with Nimesulide at 2.7 A Resolution

PDB-3n8x:
Crystal Structure of Cyclooxygenase-1 in Complex with Nimesulide

PDB-4eix:
Structural Studies of the ternary complex of Phaspholipase A2 with nimesulide and indomethacin

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