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- ChemComp-43E: 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-ylurea -

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Basic information

EntryDatabase: PDB chemical components / ID: 43E
NameName: 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-ylurea

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Chemical information

Composition
Formula: C15H17Cl2N3OS / Number of atoms: 39 / Formula weight: 358.286 / Formal charge: 0
Others

3u1z
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 43E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3U1Z
History
Create componentOct 10, 2011
Initial releaseSep 28, 2012
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 12.01O=C(NCCCNCc1cc(Cl)cc(Cl)c1)Nc2ccsc2
CACTVS 3.370Clc1cc(Cl)cc(CNCCCNC(=O)Nc2cscc2)c1
OpenEye OEToolkits 1.7.2c1cscc1NC(=O)NCCCNCc2cc(cc(c2)Cl)Cl

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SMILES CANONICAL

CACTVS 3.370Clc1cc(Cl)cc(CNCCCNC(=O)Nc2cscc2)c1
OpenEye OEToolkits 1.7.2c1cscc1NC(=O)NCCCNCc2cc(cc(c2)Cl)Cl

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InChI

InChI 1.03InChI=1S/C15H17Cl2N3OS/c16-12-6-11(7-13(17)8-12)9-18-3-1-4-19-15(21)20-14-2-5-22-10-14/h2,5-8,10,18H,1,3-4,9H2,(H2,19,20,21)

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InChIKey

InChI 1.03DGBJLEREWKGWML-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-ylurea
OpenEye OEToolkits 1.7.21-[3-[[3,5-bis(chloranyl)phenyl]methylamino]propyl]-3-thiophen-3-yl-urea

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PDB entries

Showing all 3 items

PDB-4mvw:
Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-ylurea (Chem 1433)

PDB-4mwd:
Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-ylurea (Chem 1433) and ATP analog AMPPCP

PDB-4py2:
Crystal structure of methionyl-tRNA synthetase MetRS from Brucella melitensis in complex with inhibitor 1-{3-[(3,5-DICHLOROBENZYL)AMINO]PROPYL}-3-THIOPHEN-3-YLUREA

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