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- ChemComp-6ZV: N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-f... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6ZV
NameName: N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py
Synonyms: Abemaciclib

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Chemical information

Composition
Formula: C27H32F2N8 / Number of atoms: 69 / Formula weight: 506.593 / Formal charge: 0
Others

5l2s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6ZV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L2S
History
Create componentAug 3, 2016
Initial releaseAug 23, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 12.01C(C)N1CCN(CC1)Cc5ccc(Nc2nc(c(F)cn2)c4cc3c(nc(C)n3C(C)C)c(c4)F)nc5
CACTVS 3.385CCN1CCN(CC1)Cc2ccc(Nc3ncc(F)c(n3)c4cc(F)c5nc(C)n(C(C)C)c5c4)nc2
OpenEye OEToolkits 2.0.5CCN1CCN(CC1)Cc2ccc(nc2)Nc3ncc(c(n3)c4cc5c(c(c4)F)nc(n5C(C)C)C)F

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SMILES CANONICAL

CACTVS 3.385CCN1CCN(CC1)Cc2ccc(Nc3ncc(F)c(n3)c4cc(F)c5nc(C)n(C(C)C)c5c4)nc2
OpenEye OEToolkits 2.0.5CCN1CCN(CC1)Cc2ccc(nc2)Nc3ncc(c(n3)c4cc5c(c(c4)F)nc(n5C(C)C)C)F

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InChI

InChI 1.03InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)

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InChIKey

InChI 1.03UZWDCWONPYILKI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]pyrimidin-2-amine
OpenEye OEToolkits 2.0.5~{N}-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoranyl-4-(7-fluoranyl-2-methyl-3-propan-2-yl-benzimidazol-5-yl)pyrimidin-2-amine

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PDB entries

Showing all 4 items

PDB-5l2s:
The X-ray co-crystal structure of human CDK6 and Abemaciclib.

PDB-7o7j:
Crystal structure of the human HIPK3 kinase domain bound to abemaciclib

PDB-7o7k:
Crystal structure of the human DYRK1A kinase domain bound to abemaciclib

PDB-7sj3:
Structure of CDK4-Cyclin D3 bound to abemaciclib

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