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- ChemComp-M8Z: 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: M8Z
NameName: 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide

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Chemical information

Composition
Formula: C24H30N8O / Number of atoms: 63 / Formula weight: 446.548 / Formal charge: 0
Others

6t29

Type: non-polymer / PDB classification: HETAIN / Three letter code: M8Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T29
History
Create componentOct 8, 2019
Initial releaseNov 13, 2019
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 3.385CC(C)(C#N)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[CH](N)C3)cc(c1)C(C)(C)C#N
OpenEye OEToolkits 2.0.7CC(C)(C#N)c1cc(cc(c1)Nc2c(cnc(n2)N3CCCC(C3)N)C(=O)N)C(C)(C)C#N

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SMILES CANONICAL

CACTVS 3.385CC(C)(C#N)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[C@H](N)C3)cc(c1)C(C)(C)C#N
OpenEye OEToolkits 2.0.7CC(C)(C#N)c1cc(cc(c1)Nc2c(cnc(n2)N3CCC[C@@H](C3)N)C(=O)N)C(C)(C)C#N

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InChI

InChI 1.03InChI=1S/C24H30N8O/c1-23(2,13-25)15-8-16(24(3,4)14-26)10-18(9-15)30-21-19(20(28)33)11-29-22(31-21)32-7-5-6-17(27)12-32/h8-11,17H,5-7,12,27H2,1-4H3,(H2,28,33)(H,29,30,31)/t17-/m0/s1

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InChIKey

InChI 1.03RJTDRNOTQRMDCY-KRWDZBQOSA-N

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PDB entries

Showing all 1 items

PDB-6t29:
Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 18 (CS587)

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