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- ChemComp-2EK: 1-(3-{[(2,5-dichlorothiophen-3-yl)methyl]amino}propyl)-3-thiophen... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2EK
NameName: 1-(3-{[(2,5-dichlorothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea

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Chemical information

Composition
Formula: C13H15Cl2N3OS2 / Number of atoms: 36 / Formula weight: 364.314 / Formal charge: 0
Others

4mwb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2EK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MWB
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 12.01Clc1sc(Cl)cc1CNCCCNC(=O)Nc2ccsc2
CACTVS 3.385Clc1sc(Cl)c(CNCCCNC(=O)Nc2cscc2)c1
OpenEye OEToolkits 1.7.6c1cscc1NC(=O)NCCCNCc2cc(sc2Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1sc(Cl)c(CNCCCNC(=O)Nc2cscc2)c1
OpenEye OEToolkits 1.7.6c1cscc1NC(=O)NCCCNCc2cc(sc2Cl)Cl

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InChI

InChI 1.03InChI=1S/C13H15Cl2N3OS2/c14-11-6-9(12(15)21-11)7-16-3-1-4-17-13(19)18-10-2-5-20-8-10/h2,5-6,8,16H,1,3-4,7H2,(H2,17,18,19)

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InChIKey

InChI 1.03SZYXSDCUJDMWNQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(3-{[(2,5-dichlorothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea
OpenEye OEToolkits 1.7.61-[3-[[2,5-bis(chloranyl)thiophen-3-yl]methylamino]propyl]-3-thiophen-3-yl-urea

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PDB entries

Showing all 1 items

PDB-4mwb:
Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-(3-{[(2,5-dichlorothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea (Chem 1509)

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