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- ChemComp-05D: N,N-dimethyl-1-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]piperidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 05D
NameName: N,N-dimethyl-1-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]piperidine-4-carboxamide

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Chemical information

Composition
Formula: C17H23N5O / Number of atoms: 46 / Formula weight: 313.397 / Formal charge: 0
Others

7n3m

Type: non-polymer / PDB classification: HETAIN / Three letter code: 05D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7N3M
History
Create componentJun 1, 2021
Initial releaseFeb 23, 2022
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

ACDLabs 12.01CN(C)C(=O)C1CCN(CC1)c1cnccc1n1cc(C)cn1
CACTVS 3.385CN(C)C(=O)C1CCN(CC1)c2cnccc2n3cc(C)cn3
OpenEye OEToolkits 2.0.7Cc1cnn(c1)c2ccncc2N3CCC(CC3)C(=O)N(C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)C1CCN(CC1)c2cnccc2n3cc(C)cn3
OpenEye OEToolkits 2.0.7Cc1cnn(c1)c2ccncc2N3CCC(CC3)C(=O)N(C)C

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InChI

InChI 1.03InChI=1S/C17H23N5O/c1-13-10-19-22(12-13)15-4-7-18-11-16(15)21-8-5-14(6-9-21)17(23)20(2)3/h4,7,10-12,14H,5-6,8-9H2,1-3H3

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InChIKey

InChI 1.03MYSVNUHQXQZBQE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N-dimethyl-1-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]piperidine-4-carboxamide
OpenEye OEToolkits 2.0.7~{N},~{N}-dimethyl-1-[4-(4-methylpyrazol-1-yl)pyridin-3-yl]piperidine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-7n3m:
Co-complex CYP46A1 with 0431 (compound 17)

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