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- ChemComp-2QT: N-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2QT
NameName: N-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-yl)acetamide

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Chemical information

Composition
Formula: C20H20FN5O / Number of atoms: 47 / Formula weight: 365.404 / Formal charge: 0
Others

4obq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2QT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OBQ
History
Create componentJan 9, 2014
Initial releaseApr 23, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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(Nc3cc(c2cc1c(ncnc1cc2)N)cc(F)c3)CN4CCCC4
CACTVS 3.385Nc1ncnc2ccc(cc12)c3cc(F)cc(NC(=O)CN4CCCC4)c3
OpenEye OEToolkits 1.7.6c1cc2c(cc1c3cc(cc(c3)F)NC(=O)CN4CCCC4)c(ncn2)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2ccc(cc12)c3cc(F)cc(NC(=O)CN4CCCC4)c3
OpenEye OEToolkits 1.7.6c1cc2c(cc1c3cc(cc(c3)F)NC(=O)CN4CCCC4)c(ncn2)N

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InChI

InChI 1.03InChI=1S/C20H20FN5O/c21-15-7-14(13-3-4-18-17(9-13)20(22)24-12-23-18)8-16(10-15)25-19(27)11-26-5-1-2-6-26/h3-4,7-10,12H,1-2,5-6,11H2,(H,25,27)(H2,22,23,24)

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InChIKey

InChI 1.03GDCGMGVDMXRLGC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-yl)acetamide
OpenEye OEToolkits 1.7.6N-[3-(4-azanylquinazolin-6-yl)-5-fluoranyl-phenyl]-2-pyrrolidin-1-yl-ethanamide

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PDB entries

Showing all 1 items

PDB-4obq:
MAP4K4 in complex with inhibitor (compound 31), N-[3-(4-AMINOQUINAZOLIN-6-YL)-5-FLUOROPHENYL]-2-(PYRROLIDIN-1-YL)ACETAMIDE

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