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- ChemComp-M92: 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: M92
NameName: 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide

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Chemical information

Composition
Formula: C21H31N7O / Number of atoms: 60 / Formula weight: 397.517 / Formal charge: 0
Others

6t28

Type: non-polymer / PDB classification: HETAIN / Three letter code: M92 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T28
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)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[CH](N)C3)cc(n1)C(C)C
OpenEye OEToolkits 2.0.7CC(C)c1cc(cc(n1)C(C)C)Nc2c(cnc(n2)N3CCCC(C3)N)C(=O)N

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SMILES CANONICAL

CACTVS 3.385CC(C)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[C@H](N)C3)cc(n1)C(C)C
OpenEye OEToolkits 2.0.7CC(C)c1cc(cc(n1)C(C)C)Nc2c(cnc(n2)N3CCC[C@@H](C3)N)C(=O)N

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InChI

InChI 1.03InChI=1S/C21H31N7O/c1-12(2)17-8-15(9-18(26-17)13(3)4)25-20-16(19(23)29)10-24-21(27-20)28-7-5-6-14(22)11-28/h8-10,12-14H,5-7,11,22H2,1-4H3,(H2,23,29)(H,24,25,26,27)/t14-/m0/s1

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InChIKey

InChI 1.03BWBUPDTUXQDHSX-AWEZNQCLSA-N

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PDB entries

Showing all 1 items

PDB-6t28:
Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 19 (CS640)

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