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- ChemComp-8FY: N~2~-methyl-N~4~-[(pyrimidin-2-yl)methyl]-5-(quinolin-6-yl)-7H-py... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8FY
NameName: N~2~-methyl-N~4~-[(pyrimidin-2-yl)methyl]-5-(quinolin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C21H18N8 / Number of atoms: 47 / Formula weight: 382.421 / Formal charge: 0
Others

5unp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8FY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UNP
History
Create componentFeb 3, 2017
Initial releaseMay 9, 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 12.01c2(c1c(cnc1nc(NC)n2)c4ccc3ncccc3c4)NCc5ncccn5
CACTVS 3.385CNc1nc(NCc2ncccn2)c3c([nH]cc3c4ccc5ncccc5c4)n1
OpenEye OEToolkits 2.0.6CNc1nc2c(c(c[nH]2)c3ccc4c(c3)cccn4)c(n1)NCc5ncccn5

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SMILES CANONICAL

CACTVS 3.385CNc1nc(NCc2ncccn2)c3c([nH]cc3c4ccc5ncccc5c4)n1
OpenEye OEToolkits 2.0.6CNc1nc2c(c(c[nH]2)c3ccc4c(c3)cccn4)c(n1)NCc5ncccn5

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InChI

InChI 1.03InChI=1S/C21H18N8/c1-22-21-28-19-18(20(29-21)27-12-17-24-8-3-9-25-17)15(11-26-19)13-5-6-16-14(10-13)4-2-7-23-16/h2-11H,12H2,1H3,(H3,22,26,27,28,29)

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InChIKey

InChI 1.03PMWVYONICYRLNY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-methyl-N~4~-[(pyrimidin-2-yl)methyl]-5-(quinolin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.6~{N}2-methyl-~{N}4-(pyrimidin-2-ylmethyl)-5-quinolin-6-yl-7~{H}-pyrrolo[2,3-d]pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-5unp:
Structure of CDC2-Like Kinase 2 (CLK2) in Complex with Compound T-025 [N2-methyl-N4-(pyrimidin-2-ylmethyl)-5-(quinolin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine]

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