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- ChemComp-MMW: 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]... -

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Basic information

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

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Chemical information

Composition
Formula: C17H19F3N6O / Number of atoms: 46 / Formula weight: 380.368 / Formal charge: 0
Others

6t6f

Type: non-polymer / PDB classification: HETAIN / Three letter code: MMW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T6F
History
Create componentOct 18, 2019
Initial releaseJan 15, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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

CACTVS 3.385N[CH]1CCCN(C1)c2ncc(C(N)=O)c(Nc3cccc(c3)C(F)(F)F)n2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Nc2c(cnc(n2)N3CCCC(C3)N)C(=O)N)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385N[C@H]1CCCN(C1)c2ncc(C(N)=O)c(Nc3cccc(c3)C(F)(F)F)n2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Nc2c(cnc(n2)N3CCC[C@@H](C3)N)C(=O)N)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C17H19F3N6O/c18-17(19,20)10-3-1-5-12(7-10)24-15-13(14(22)27)8-23-16(25-15)26-6-2-4-11(21)9-26/h1,3,5,7-8,11H,2,4,6,9,21H2,(H2,22,27)(H,23,24,25)/t11-/m0/s1

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InChIKey

InChI 1.03ASMLDRAEBPYENO-NSHDSACASA-N

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PDB entries

Showing all 1 items

PDB-6t6f:
Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 8 (CS275)

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