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- ChemComp-R05: 5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: R05
NameName: 5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C19H16F2N6 / Number of atoms: 43 / Formula weight: 366.367 / Formal charge: 0
Others

7a5n

Type: non-polymer / PDB classification: HETAIN / Three letter code: R05 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A5N
History
Create componentAug 24, 2020
Initial releaseJun 30, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1nc(NCc2c(F)cccc2F)c3c([nH]cc3c4ccnc(N)c4)n1
OpenEye OEToolkits 2.0.7Cc1nc2c(c(c[nH]2)c3ccnc(c3)N)c(n1)NCc4c(cccc4F)F

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SMILES CANONICAL

CACTVS 3.385Cc1nc(NCc2c(F)cccc2F)c3c([nH]cc3c4ccnc(N)c4)n1
OpenEye OEToolkits 2.0.7Cc1nc2c(c(c[nH]2)c3ccnc(c3)N)c(n1)NCc4c(cccc4F)F

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InChI

InChI 1.03InChI=1S/C19H16F2N6/c1-10-26-18-17(12(8-24-18)11-5-6-23-16(22)7-11)19(27-10)25-9-13-14(20)3-2-4-15(13)21/h2-8H,9H2,1H3,(H2,22,23)(H2,24,25,26,27)

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InChIKey

InChI 1.03KYOPCGIPHGGWMV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7a5n:
Structure of DYRK1A in complex with compound 34

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