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- ChemComp-2EF: 1-{3-[(5-chloro-2-ethoxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2EF
NameName: 1-{3-[(5-chloro-2-ethoxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea

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Chemical information

Composition
Formula: C17H21ClIN3O2S / Number of atoms: 46 / Formula weight: 493.79 / Formal charge: 0
Others

4mw7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2EF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MW7
History
Create componentSep 27, 2013
Initial releaseApr 30, 2014
External linksUniChem / ChemSpider / Brenda / 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 12.01O=C(NCCCNCc1cc(Cl)cc(I)c1OCC)Nc2ccsc2
CACTVS 3.385CCOc1c(I)cc(Cl)cc1CNCCCNC(=O)Nc2cscc2
OpenEye OEToolkits 1.7.6CCOc1c(cc(cc1I)Cl)CNCCCNC(=O)Nc2ccsc2

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SMILES CANONICAL

CACTVS 3.385CCOc1c(I)cc(Cl)cc1CNCCCNC(=O)Nc2cscc2
OpenEye OEToolkits 1.7.6CCOc1c(cc(cc1I)Cl)CNCCCNC(=O)Nc2ccsc2

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InChI

InChI 1.03InChI=1S/C17H21ClIN3O2S/c1-2-24-16-12(8-13(18)9-15(16)19)10-20-5-3-6-21-17(23)22-14-4-7-25-11-14/h4,7-9,11,20H,2-3,5-6,10H2,1H3,(H2,21,22,23)

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InChIKey

InChI 1.03FFSZNPGAUXCRFJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{3-[(5-chloro-2-ethoxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea
OpenEye OEToolkits 1.7.61-[3-[(5-chloranyl-2-ethoxy-3-iodanyl-phenyl)methylamino]propyl]-3-thiophen-3-yl-urea

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PDB entries

Showing all 1 items

PDB-4mw7:
Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(5-chloro-2-ethoxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea (Chem 1469)

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