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- ChemComp-245: 1-(2-chloropyridin-4-yl)-3-phenylurea -

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Basic information

EntryDatabase: PDB chemical components / ID: 245
NameName: 1-(2-chloropyridin-4-yl)-3-phenylurea

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Chemical information

Composition
Formula: C12H10ClN3O / Number of atoms: 27 / Formula weight: 247.68 / Formal charge: 0
Others

2qkn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 245 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2qkn
History
Create componentAug 6, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04Clc2nccc(NC(=O)Nc1ccccc1)c2
CACTVS 3.341Clc1cc(NC(=O)Nc2ccccc2)ccn1
OpenEye OEToolkits 1.5.0c1ccc(cc1)NC(=O)Nc2ccnc(c2)Cl

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SMILES CANONICAL

CACTVS 3.341Clc1cc(NC(=O)Nc2ccccc2)ccn1
OpenEye OEToolkits 1.5.0c1ccc(cc1)NC(=O)Nc2ccnc(c2)Cl

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InChI

InChI 1.03InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)

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InChIKey

InChI 1.03GPXLRLUVLMHHIK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(2-chloropyridin-4-yl)-3-phenylurea
OpenEye OEToolkits 1.5.03-(2-chloropyridin-4-yl)-1-phenyl-urea

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PDB entries

Showing all 4 items

PDB-2qkn:
Crystal structure of Maize cytokinin oxidase/dehydrogenase complexed with phenylurea inhibitor CPPU

PDB-3kjm:
Leu492Ala mutant of Maize cytokinin oxidase/dehydrogenase complexed with phenylurea inhibitor CPPU

PDB-4o95:
Crystal structure of maize cytokinin oxidase/dehydrogenase 4 (ZmCKO4) in complex with phenylurea inhibitor CPPU

PDB-4oal:
Crystal structure of maize cytokinin oxidase/dehydrogenase 4 (ZmCKO4) in complex with phenylurea inhibitor CPPU in alternative spacegroup

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