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- ChemComp-FU3: 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: FU3
NameName: 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

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Chemical information

Composition
Formula: C21H22Cl2F3N5O2 / Number of atoms: 55 / Formula weight: 504.333 / Formal charge: 0
Others

3r4o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FU3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3R4O
History
Create componentMar 21, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01FC(F)(F)CCCOc4cc(Cl)cc(Cl)c4c1nc(nc3c1CN(C(=O)NC2CCC2)C3)N
CACTVS 3.370Nc1nc2CN(Cc2c(n1)c3c(Cl)cc(Cl)cc3OCCCC(F)(F)F)C(=O)NC4CCC4
OpenEye OEToolkits 1.7.0c1c(cc(c(c1OCCCC(F)(F)F)c2c3c(nc(n2)N)CN(C3)C(=O)NC4CCC4)Cl)Cl

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SMILES CANONICAL

CACTVS 3.370Nc1nc2CN(Cc2c(n1)c3c(Cl)cc(Cl)cc3OCCCC(F)(F)F)C(=O)NC4CCC4
OpenEye OEToolkits 1.7.0c1c(cc(c(c1OCCCC(F)(F)F)c2c3c(nc(n2)N)CN(C3)C(=O)NC4CCC4)Cl)Cl

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InChI

InChI 1.03InChI=1S/C21H22Cl2F3N5O2/c22-11-7-14(23)17(16(8-11)33-6-2-5-21(24,25)26)18-13-9-31(10-15(13)29-19(27)30-18)20(32)28-12-3-1-4-12/h7-8,12H,1-6,9-10H2,(H,28,32)(H2,27,29,30)

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InChIKey

InChI 1.03OQTGWGQVJCWDDT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
OpenEye OEToolkits 1.7.02-azanyl-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

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PDB entries

Showing all 1 items

PDB-3r4o:
Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

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