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- ChemComp-D0A: N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: D0A
NameName: N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C17H10F4N6 / Number of atoms: 37 / Formula weight: 374.295 / Formal charge: 0
Others

6b8y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D0A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B8Y
History
Create componentOct 10, 2017
Initial releaseFeb 7, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01c1c(c(F)cnc1)Nc4c2c(ncc2)nc(c3cccc(C(F)(F)F)n3)n4
CACTVS 3.385Fc1cnccc1Nc2nc(nc3[nH]ccc23)c4cccc(n4)C(F)(F)F
OpenEye OEToolkits 2.0.6c1cc(nc(c1)C(F)(F)F)c2nc3c(cc[nH]3)c(n2)Nc4ccncc4F

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SMILES CANONICAL

CACTVS 3.385Fc1cnccc1Nc2nc(nc3[nH]ccc23)c4cccc(n4)C(F)(F)F
OpenEye OEToolkits 2.0.6c1cc(nc(c1)C(F)(F)F)c2nc3c(cc[nH]3)c(n2)Nc4ccncc4F

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InChI

InChI 1.03InChI=1S/C17H10F4N6/c18-10-8-22-6-5-11(10)25-15-9-4-7-23-14(9)26-16(27-15)12-2-1-3-13(24-12)17(19,20)21/h1-8H,(H2,22,23,25,26,27)

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InChIKey

InChI 1.03KNTWBIUWHSYQJE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 2.0.6~{N}-(3-fluoranylpyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-6b8y:
TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

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