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- ChemComp-8GN: ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8GN
NameName: ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide

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Chemical information

Composition
Formula: C24H29N9O / Number of atoms: 63 / Formula weight: 459.547 / Formal charge: 0
Others

5n20

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8GN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N20
History
Create componentFeb 6, 2017
Initial releaseMay 17, 2017
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

CACTVS 3.385CN(C)[CH]1CCN(C1)c2ccc(Nc3cc(NC4CC4)n5ncc(C#N)c5n3)cc2NC(C)=O
OpenEye OEToolkits 2.0.6CC(=O)Nc1cc(ccc1N2CCC(C2)N(C)C)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5

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SMILES CANONICAL

CACTVS 3.385CN(C)[C@@H]1CCN(C1)c2ccc(Nc3cc(NC4CC4)n5ncc(C#N)c5n3)cc2NC(C)=O
OpenEye OEToolkits 2.0.6CC(=O)Nc1cc(ccc1N2CC[C@H](C2)N(C)C)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5

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InChI

InChI 1.03InChI=1S/C24H29N9O/c1-15(34)27-20-10-18(6-7-21(20)32-9-8-19(14-32)31(2)3)28-22-11-23(29-17-4-5-17)33-24(30-22)16(12-25)13-26-33/h6-7,10-11,13,17,19,29H,4-5,8-9,14H2,1-3H3,(H,27,34)(H,28,30)/t19-/m1/s1

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InChIKey

InChI 1.03PAKOVKWPBKKYGI-LJQANCHMSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide

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PDB entries

Showing all 1 items

PDB-5n20:
Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand

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