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- ChemComp-24V: 9-cyclopentyl-N-(5-piperazin-1-ylpyridin-2-yl)pyrido[4,5]pyrrolo[... -

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Basic information

EntryDatabase: PDB chemical components / ID: 24V
NameName: 9-cyclopentyl-N-(5-piperazin-1-ylpyridin-2-yl)pyrido[4,5]pyrrolo[1,2-d]pyrimidin-2-amine

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Chemical information

Composition
Formula: C23H26N8 / Number of atoms: 57 / Formula weight: 414.506 / Formal charge: 0
Others

4p41
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 24V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4P41
History
Create componentMar 13, 2014
Initial releaseApr 30, 2014
Modify descriptorSep 5, 2014
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 12.01n1cc(ccc1Nc4nc3n(c2c(ccnc2)c3cn4)C5CCCC5)N6CCNCC6
CACTVS 3.385C1CCC(C1)n2c3cnccc3c4cnc(Nc5ccc(cn5)N6CCNCC6)nc24
OpenEye OEToolkits 1.9.2c1cc(ncc1N2CCNCC2)Nc3ncc4c5ccncc5n(c4n3)C6CCCC6

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SMILES CANONICAL

CACTVS 3.385C1CCC(C1)n2c3cnccc3c4cnc(Nc5ccc(cn5)N6CCNCC6)nc24
OpenEye OEToolkits 1.9.2c1cc(ncc1N2CCNCC2)Nc3ncc4c5ccncc5n(c4n3)C6CCCC6

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InChI

InChI 1.03InChI=1S/C23H26N8/c1-2-4-16(3-1)31-20-15-25-8-7-18(20)19-14-27-23(29-22(19)31)28-21-6-5-17(13-26-21)30-11-9-24-10-12-30/h5-8,13-16,24H,1-4,9-12H2,(H,26,27,28,29)

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InChIKey

InChI 1.03MCPPMOSBWNMSOA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.019-cyclopentyl-N-[5-(piperazin-1-yl)pyridin-2-yl]-9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-2-amine
OpenEye OEToolkits 1.9.29-cyclopentyl-N-(5-piperazin-1-ylpyridin-2-yl)pyrido[4,5]pyrrolo[1,2-d]pyrimidin-2-amine

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PDB entries

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PDB-4tth:
Crystal structure of a CDK6/Vcyclin complex with inhibitor bound

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