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- ChemComp-6ZZ: 7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6ZZ
NameName: 7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
Synonyms: Ribociclib
Commentmedication, inhibitor*YM

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Chemical information

Composition
Formula: C23H30N8O / Number of atoms: 62 / Formula weight: 434.537 / Formal charge: 0
Others

5l2t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6ZZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L2T
History
Create componentAug 3, 2016
Initial releaseAug 23, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DailyMed / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01c1(nc2c(cn1)cc(C(N(C)C)=O)n2C3CCCC3)Nc4ncc(cc4)N5CCNCC5
CACTVS 3.385CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N4CCNCC4)nc2n1C5CCCC5
OpenEye OEToolkits 2.0.5CN(C)C(=O)c1cc2cnc(nc2n1C3CCCC3)Nc4ccc(cn4)N5CCNCC5

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N4CCNCC4)nc2n1C5CCCC5
OpenEye OEToolkits 2.0.5CN(C)C(=O)c1cc2cnc(nc2n1C3CCCC3)Nc4ccc(cn4)N5CCNCC5

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InChI

InChI 1.03InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)

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InChIKey

InChI 1.03RHXHGRAEPCAFML-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits 2.0.57-cyclopentyl-~{N},~{N}-dimethyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

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PDB entries

Showing all 1 items

PDB-5l2t:
The X-ray co-crystal structure of human CDK6 and Ribociclib.

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