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- ChemComp-0X5: 2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 0X5
NameName: 2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide

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Chemical information

Composition
Formula: C16H13Cl2N3O2 / Number of atoms: 36 / Formula weight: 350.199 / Formal charge: 0
Others

4gih

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0X5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GIH
History
Create componentAug 27, 2012
Initial releaseJun 19, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cccc2Cl)C3CC3
CACTVS 3.370Clc1cccc(Cl)c1C(=O)Nc2ccnc(NC(=O)C3CC3)c2
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)C3CC3)Cl

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SMILES CANONICAL

CACTVS 3.370Clc1cccc(Cl)c1C(=O)Nc2ccnc(NC(=O)C3CC3)c2
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)C3CC3)Cl

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InChI

InChI 1.03InChI=1S/C16H13Cl2N3O2/c17-11-2-1-3-12(18)14(11)16(23)20-10-6-7-19-13(8-10)21-15(22)9-4-5-9/h1-3,6-9H,4-5H2,(H2,19,20,21,22,23)

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InChIKey

InChI 1.03IAFNAEGXTKTGHN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide
OpenEye OEToolkits 1.7.62,6-bis(chloranyl)-N-[2-(cyclopropylcarbonylamino)pyridin-4-yl]benzamide

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PDB entries

Showing all 2 items

PDB-4gih:
Tyk2 (JH1) in complex with 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}BENZAMIDE

PDB-4gmy:
JAK2 kinase (JH1 domain) in complex with 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}BENZAMIDE

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