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- ChemComp-04Y: N-cyclopropyl-1-(4-phenylpyridin-3-yl)piperidine-4-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 04Y
NameName: N-cyclopropyl-1-(4-phenylpyridin-3-yl)piperidine-4-carboxamide

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Chemical information

Composition
Formula: C20H23N3O / Number of atoms: 47 / Formula weight: 321.416 / Formal charge: 0
Others

7n3l

Type: non-polymer / PDB classification: HETAIN / Three letter code: 04Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7N3L
History
Create componentJun 1, 2021
Initial releaseFeb 23, 2022
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01O=C(NC1CC1)C1CCN(CC1)c1cnccc1c1ccccc1
CACTVS 3.385O=C(NC1CC1)C2CCN(CC2)c3cnccc3c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccncc2N3CCC(CC3)C(=O)NC4CC4

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SMILES CANONICAL

CACTVS 3.385O=C(NC1CC1)C2CCN(CC2)c3cnccc3c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccncc2N3CCC(CC3)C(=O)NC4CC4

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InChI

InChI 1.03InChI=1S/C20H23N3O/c24-20(22-17-6-7-17)16-9-12-23(13-10-16)19-14-21-11-8-18(19)15-4-2-1-3-5-15/h1-5,8,11,14,16-17H,6-7,9-10,12-13H2,(H,22,24)

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InChIKey

InChI 1.03IEDSUIIRTVCTDM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-cyclopropyl-1-(4-phenylpyridin-3-yl)piperidine-4-carboxamide
OpenEye OEToolkits 2.0.7~{N}-cyclopropyl-1-(4-phenylpyridin-3-yl)piperidine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-7n3l:
Co-complex CYP46A1 with 0420 (compound 6)

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