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- ChemComp-8C5: 8-cyclohexyl-N-methoxy-5-oxo-2-{[4-(2-pyrrolidin-1-ylethyl)phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8C5
NameName: 8-cyclohexyl-N-methoxy-5-oxo-2-{[4-(2-pyrrolidin-1-ylethyl)phenyl]amino}-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide

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Chemical information

Composition
Formula: C27H34N6O3 / Number of atoms: 70 / Formula weight: 490.597 / Formal charge: 0
Others

3dpk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8C5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DPK
History
Create componentJul 10, 2008
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=C(NOC)C2=CN(c1nc(ncc1C2=O)Nc3ccc(cc3)CCN4CCCC4)C5CCCCC5
CACTVS 3.341CONC(=O)C1=CN(C2CCCCC2)c3nc(Nc4ccc(CCN5CCCC5)cc4)ncc3C1=O
OpenEye OEToolkits 1.5.0CONC(=O)C1=CN(c2c(cnc(n2)Nc3ccc(cc3)CCN4CCCC4)C1=O)C5CCCCC5

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SMILES CANONICAL

CACTVS 3.341CONC(=O)C1=CN(C2CCCCC2)c3nc(Nc4ccc(CCN5CCCC5)cc4)ncc3C1=O
OpenEye OEToolkits 1.5.0CONC(=O)C1=CN(c2c(cnc(n2)Nc3ccc(cc3)CCN4CCCC4)C1=O)C5CCCCC5

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InChI

InChI 1.03InChI=1S/C27H34N6O3/c1-36-31-26(35)23-18-33(21-7-3-2-4-8-21)25-22(24(23)34)17-28-27(30-25)29-20-11-9-19(10-12-20)13-16-32-14-5-6-15-32/h9-12,17-18,21H,2-8,13-16H2,1H3,(H,31,35)(H,28,29,30)

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InChIKey

InChI 1.03LYINTIKJROJCGF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.048-cyclohexyl-N-methoxy-5-oxo-2-{[4-(2-pyrrolidin-1-ylethyl)phenyl]amino}-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits 1.5.08-cyclohexyl-N-methoxy-5-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)phenyl]amino]pyrido[6,5-d]pyrimidine-6-carboxamide

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PDB entries

Showing all 1 items

PDB-3dpk:
cFMS tyrosine kinase in complex with a pyridopyrimidinone inhibitor

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