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- ChemComp-KIN: 1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA -

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Basic information

EntryDatabase: PDB chemical components / ID: KIN
NameName: 1-[4-(pyridin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

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Chemical information

Composition
Formula: C19H14F3N3O2 / Number of atoms: 41 / Formula weight: 373.329 / Formal charge: 0
Others

2hzn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KIN / Model coordinates PDB-ID: 2HZN
History
Create componentAug 10, 2006
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 10.04FC(F)(F)c1cccc(c1)NC(=O)Nc3ccc(Oc2ccncc2)cc3
CACTVS 3.341FC(F)(F)c1cccc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Oc3ccncc3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341FC(F)(F)c1cccc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Oc3ccncc3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C19H14F3N3O2/c20-19(21,22)13-2-1-3-15(12-13)25-18(26)24-14-4-6-16(7-5-14)27-17-8-10-23-11-9-17/h1-12H,(H2,24,25,26)

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InChIKey

InChI 1.03DDDLGNOZDKDSEG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[4-(pyridin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits 1.5.03-(4-pyridin-4-yloxyphenyl)-1-[3-(trifluoromethyl)phenyl]urea

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PDB entries

Showing all 1 items

PDB-2hzn:
Abl kinase domain in complex with NVP-AFG210

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