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- ChemComp-FB7: 5-(2,6-dimorpholin-4-ylpyridin-4-yl)-4-(trifluoromethyl)pyridin-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: FB7
NameName: 5-(2,6-dimorpholin-4-ylpyridin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
Synonyms: MBT147

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Chemical information

Composition
Formula: C19H22F3N5O2 / Number of atoms: 51 / Formula weight: 409.405 / Formal charge: 0
Others

5m7g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FB7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M7G
History
Create componentOct 27, 2016
Initial releaseFeb 22, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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

CACTVS 3.385Nc1cc(c(cn1)c2cc(nc(c2)N3CCOCC3)N4CCOCC4)C(F)(F)F
OpenEye OEToolkits 2.0.6c1c(cc(nc1N2CCOCC2)N3CCOCC3)c4cnc(cc4C(F)(F)F)N

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SMILES CANONICAL

CACTVS 3.385Nc1cc(c(cn1)c2cc(nc(c2)N3CCOCC3)N4CCOCC4)C(F)(F)F
OpenEye OEToolkits 2.0.6c1c(cc(nc1N2CCOCC2)N3CCOCC3)c4cnc(cc4C(F)(F)F)N

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InChI

InChI 1.03InChI=1S/C19H22F3N5O2/c20-19(21,22)15-11-16(23)24-12-14(15)13-9-17(26-1-5-28-6-2-26)25-18(10-13)27-3-7-29-8-4-27/h9-12H,1-8H2,(H2,23,24)

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InChIKey

InChI 1.03PYIZPPLCBSHXDH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5m7g:
Tubulin-MTD147 complex

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