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- ChemComp-JUP: 4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PYRIDIN-3-YL... -

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Basic information

EntryDatabase: PDB chemical components / ID: JUP
NameName: 4-(2-amino-5-{4-[(dimethylamino)methyl]thiophen-2-yl}pyridin-3-yl)-2-{(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy}benzamide

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Chemical information

Composition
Formula: C28H27F3N4O2S / Number of atoms: 65 / Formula weight: 540.6 / Formal charge: 0
Others

4a4x

Type: non-polymer / PDB classification: HETAIN / Three letter code: JUP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A4X
History
Create componentOct 20, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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)c1ccccc1C(Oc2c(C(=O)N)ccc(c2)c4cc(c3scc(c3)CN(C)C)cnc4N)C
CACTVS 3.385C[CH](Oc1cc(ccc1C(N)=O)c2cc(cnc2N)c3scc(CN(C)C)c3)c4ccccc4C(F)(F)F
OpenEye OEToolkits 1.9.2CC(c1ccccc1C(F)(F)F)Oc2cc(ccc2C(=O)N)c3cc(cnc3N)c4cc(cs4)CN(C)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H](Oc1cc(ccc1C(N)=O)c2cc(cnc2N)c3scc(CN(C)C)c3)c4ccccc4C(F)(F)F
OpenEye OEToolkits 1.9.2C[C@H](c1ccccc1C(F)(F)F)Oc2cc(ccc2C(=O)N)c3cc(cnc3N)c4cc(cs4)CN(C)C

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InChI

InChI 1.03InChI=1S/C28H27F3N4O2S/c1-16(20-6-4-5-7-23(20)28(29,30)31)37-24-12-18(8-9-21(24)27(33)36)22-11-19(13-34-26(22)32)25-10-17(15-38-25)14-35(2)3/h4-13,15-16H,14H2,1-3H3,(H2,32,34)(H2,33,36)/t16-/m1/s1

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InChIKey

InChI 1.03DNZGEPPZYMAFLN-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(2-amino-5-{4-[(dimethylamino)methyl]thiophen-2-yl}pyridin-3-yl)-2-{(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy}benzamide
OpenEye OEToolkits 1.9.24-[2-azanyl-5-[4-[(dimethylamino)methyl]thiophen-2-yl]pyridin-3-yl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide

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PDB entries

Showing all 1 items

PDB-4a4x:
NEK2-EDE bound to CCT248662

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