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- ChemComp-3EX: 3-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)furo[3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3EX
NameName: 3-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C19H18FN3O4 / Number of atoms: 45 / Formula weight: 371.362 / Formal charge: 0
Others

4u80

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3EX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U80
History
Create componentAug 4, 2014
Modify descriptorSep 5, 2014
Initial releaseSep 24, 2014
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 12.01Fc1cc(ccc1Nc2c3c(oc2C(=O)NOCCO)ccnc3)C4CC4
CACTVS 3.385OCCONC(=O)c1oc2ccncc2c1Nc3ccc(cc3F)C4CC4
OpenEye OEToolkits 1.9.2c1cc(c(cc1C2CC2)F)Nc3c4cnccc4oc3C(=O)NOCCO

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SMILES CANONICAL

CACTVS 3.385OCCONC(=O)c1oc2ccncc2c1Nc3ccc(cc3F)C4CC4
OpenEye OEToolkits 1.9.2c1cc(c(cc1C2CC2)F)Nc3c4cnccc4oc3C(=O)NOCCO

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InChI

InChI 1.03InChI=1S/C19H18FN3O4/c20-14-9-12(11-1-2-11)3-4-15(14)22-17-13-10-21-6-5-16(13)27-18(17)19(25)23-26-8-7-24/h3-6,9-11,22,24H,1-2,7-8H2,(H,23,25)

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InChIKey

InChI 1.03QSUMKWLIKRKVBF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide
OpenEye OEToolkits 1.9.23-[(4-cyclopropyl-2-fluoranyl-phenyl)amino]-N-(2-hydroxyethyloxy)furo[3,2-c]pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4u80:
MEK 1 kinase bound to G799

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