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- ChemComp-MLX: N-{3-[(2-chloro-acetyl)-(4-nitro-phenyl)-amino]-propyl}-2,2,2-tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: MLX
NameName: N-{3-[(2-chloro-acetyl)-(4-nitro-phenyl)-amino]-propyl}-2,2,2-trifluoro-acetamide

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Chemical information

Composition
Formula: C13H13ClF3N3O4 / Number of atoms: 37 / Formula weight: 367.708 / Formal charge: 0
Others

5v3q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MLX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V3Q
History
Create componentMar 9, 2017
Initial releaseDec 20, 2017
Other modificationApr 5, 2022
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 12.01FC(F)(F)C(=O)NCCCN(C(=O)CCl)c1ccc(cc1)[N+]([O-])=O
CACTVS 3.385[O-][N+](=O)c1ccc(cc1)N(CCCNC(=O)C(F)(F)F)C(=O)CCl
OpenEye OEToolkits 2.0.7c1cc(ccc1N(CCCNC(=O)C(F)(F)F)C(=O)CCl)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385[O-][N+](=O)c1ccc(cc1)N(CCCNC(=O)C(F)(F)F)C(=O)CCl
OpenEye OEToolkits 2.0.7c1cc(ccc1N(CCCNC(=O)C(F)(F)F)C(=O)CCl)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C13H13ClF3N3O4/c14-8-11(21)19(7-1-6-18-12(22)13(15,16)17)9-2-4-10(5-3-9)20(23)24/h2-5H,1,6-8H2,(H,18,22)

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InChIKey

InChI 1.03RPFLJHUKWQKWPO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(chloroacetyl)(4-nitrophenyl)amino]propyl}-2,2,2-trifluoroacetamide
OpenEye OEToolkits 2.0.7~{N}-[3-[2-chloranylethanoyl-(4-nitrophenyl)amino]propyl]-2,2,2-tris(fluoranyl)ethanamide

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PDB entries

Showing all 2 items

PDB-5v3q:
Human GSTO1-1 complexed with ML175

PDB-5yvo:
Human Glutathione Transferase Omega1 covalently bound to ML175 inhibitor

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