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- ChemComp-N1J: N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluo... -

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Basic information

EntryDatabase: PDB chemical components / ID: N1J
NameName: N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine

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Chemical information

Composition
Formula: C25H31FN8 / Number of atoms: 65 / Formula weight: 462.566 / Formal charge: 0
Others

6oqo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N1J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OQO
History
Create componentApr 29, 2019
Initial releaseJul 29, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01C6C1(CN(C1)c5ccc(Nc4ncc(F)c(c3c2n(CCCCC2C)nc3)n4)nc5)CN6CC
CACTVS 3.385CCN1CC2(C1)CN(C2)c3ccc(Nc4ncc(F)c(n4)c5cnn6CCCC[CH](C)c56)nc3
OpenEye OEToolkits 2.0.7CCN1CC2(C1)CN(C2)c3ccc(nc3)Nc4ncc(c(n4)c5cnn6c5C(CCCC6)C)F

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SMILES CANONICAL

CACTVS 3.385CCN1CC2(C1)CN(C2)c3ccc(Nc4ncc(F)c(n4)c5cnn6CCCC[C@@H](C)c56)nc3
OpenEye OEToolkits 2.0.7CCN1CC2(C1)CN(C2)c3ccc(nc3)Nc4ncc(c(n4)c5cnn6c5[C@@H](CCCC6)C)F

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InChI

InChI 1.03InChI=1S/C25H31FN8/c1-3-32-13-25(14-32)15-33(16-25)18-7-8-21(27-10-18)30-24-28-12-20(26)22(31-24)19-11-29-34-9-5-4-6-17(2)23(19)34/h7-8,10-12,17H,3-6,9,13-16H2,1-2H3,(H,27,28,30,31)/t17-/m1/s1

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InChIKey

InChI 1.03KMRYRPPWJDYHAL-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
OpenEye OEToolkits 2.0.7~{N}-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoranyl-4-[(4~{R})-4-methyl-5,6,7,8-tetrahydro-4~{H}-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-6oqo:
CDK6 in complex with Cpd24 N-(5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)pyrimidin-2-amine

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