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- ChemComp-C13: 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea -

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Basic information

EntryDatabase: PDB chemical components / ID: C13
NameName: 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea

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Chemical information

Composition
Formula: C17H19Cl2N3O / Number of atoms: 42 / Formula weight: 352.258 / Formal charge: 0
Others

3tun
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C13 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TUN
History
Create componentSep 23, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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 12.01Clc1cc(cc(Cl)c1)CNCCCNC(=O)Nc2ccccc2
CACTVS 3.370Clc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1
OpenEye OEToolkits 1.7.2c1ccc(cc1)NC(=O)NCCCNCc2cc(cc(c2)Cl)Cl

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SMILES CANONICAL

CACTVS 3.370Clc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1
OpenEye OEToolkits 1.7.2c1ccc(cc1)NC(=O)NCCCNCc2cc(cc(c2)Cl)Cl

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InChI

InChI 1.03InChI=1S/C17H19Cl2N3O/c18-14-9-13(10-15(19)11-14)12-20-7-4-8-21-17(23)22-16-5-2-1-3-6-16/h1-3,5-6,9-11,20H,4,7-8,12H2,(H2,21,22,23)

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InChIKey

InChI 1.03FFIHIYODYIKHMJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4mvx:
Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea (Chem 1356)

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