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- ChemComp-8NB: ~{N}-(3-chloranyl-4-methoxy-phenyl)ethanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 8NB
NameName: ~{N}-(3-chloranyl-4-methoxy-phenyl)ethanamide

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Chemical information

Composition
Formula: C9H10ClNO2 / Number of atoms: 23 / Formula weight: 199.634 / Formal charge: 0
Others

5n53

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8NB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N53
History
Create componentFeb 13, 2017
Initial releaseApr 5, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / Nikkaji / 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

CACTVS 3.385COc1ccc(NC(C)=O)cc1Cl
OpenEye OEToolkits 2.0.6CC(=O)Nc1ccc(c(c1)Cl)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(NC(C)=O)cc1Cl
OpenEye OEToolkits 2.0.6CC(=O)Nc1ccc(c(c1)Cl)OC

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InChI

InChI 1.03InChI=1S/C9H10ClNO2/c1-6(12)11-7-3-4-9(13-2)8(10)5-7/h3-5H,1-2H3,(H,11,12)

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InChIKey

InChI 1.03WNOVNNUWOUKIOL-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-(3-chloranyl-4-methoxy-phenyl)ethanamide

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PDB entries

Showing all 2 items

PDB-5n53:
Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with N-(3-chloro-4-methoxyphenyl) acetamide

PDB-7u4j:
Crystal structure of human GPX4-U46C-R152H in complex with TMT10

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