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- ChemComp-3RW: [4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[2-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3RW
NameName: [4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methanone

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Chemical information

Composition
Formula: C21H22N8O / Number of atoms: 52 / Formula weight: 402.452 / Formal charge: 0
Others

3rwq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3RW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RWQ
History
Create componentMay 11, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=C(c2c1c(ncnc1n(c2)C(C)C)N)c4nc(NCCc3cccnc3)cnc4
CACTVS 3.370CC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c4c(N)ncnc14
OpenEye OEToolkits 1.7.2CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)NCCc4cccnc4

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SMILES CANONICAL

CACTVS 3.370CC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c4c(N)ncnc14
OpenEye OEToolkits 1.7.2CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)NCCc4cccnc4

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InChI

InChI 1.03InChI=1S/C21H22N8O/c1-13(2)29-11-15(18-20(22)26-12-27-21(18)29)19(30)16-9-24-10-17(28-16)25-7-5-14-4-3-6-23-8-14/h3-4,6,8-13H,5,7H2,1-2H3,(H,25,28)(H2,22,26,27)

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InChIKey

InChI 1.03WMUOCKJUZCEMCY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methanone
OpenEye OEToolkits 1.7.2(4-azanyl-7-propan-2-yl-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-(2-pyridin-3-ylethylamino)pyrazin-2-yl]methanone

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PDB entries

Showing all 1 items

PDB-3rwq:
Discovery of a Novel, Potent and Selective Inhibitor of 3-Phosphoinositide Dependent Kinase (PDK1)

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