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- ChemComp-5CN: 5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPE... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5CN
NameName: 5-cyano-furan-2-carboxylic acid [5-hydroxymethyl-2-(4-methyl-piperidin-1-yl)-phenyl]-amide

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Chemical information

Composition
Formula: C19H21N3O3 / Number of atoms: 46 / Formula weight: 339.388 / Formal charge: 0
Others

2i0y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5CN / Model coordinates PDB-ID: 2I0Y
History
Create componentAug 14, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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 10.04N#Cc3oc(C(=O)Nc2cc(ccc2N1CCC(C)CC1)CO)cc3
CACTVS 3.341CC1CCN(CC1)c2ccc(CO)cc2NC(=O)c3oc(cc3)C#N
OpenEye OEToolkits 1.5.0CC1CCN(CC1)c2ccc(cc2NC(=O)c3ccc(o3)C#N)CO

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SMILES CANONICAL

CACTVS 3.341CC1CCN(CC1)c2ccc(CO)cc2NC(=O)c3oc(cc3)C#N
OpenEye OEToolkits 1.5.0CC1CCN(CC1)c2ccc(cc2NC(=O)c3ccc(o3)C#N)CO

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InChI

InChI 1.03InChI=1S/C19H21N3O3/c1-13-6-8-22(9-7-13)17-4-2-14(12-23)10-16(17)21-19(24)18-5-3-15(11-20)25-18/h2-5,10,13,23H,6-9,12H2,1H3,(H,21,24)

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InChIKey

InChI 1.03NNPCFFIJVKYGHR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide
OpenEye OEToolkits 1.5.05-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide

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PDB entries

Showing all 2 items

PDB-2i0y:
cFMS tyrosine kinase (FGF KID) in complex with an arylamide inhibitor

PDB-2i1m:
cFMS tyrosine kinase (tie2 KID) in complex with an arylamide inhibitor

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