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- ChemComp-PK9: tert-butyl {6-oxo-6-[(pyridin-3-ylmethyl)amino]hexyl}carbamate -

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Basic information

EntryDatabase: PDB chemical components / ID: PK9
NameName: tert-butyl {6-oxo-6-[(pyridin-3-ylmethyl)amino]hexyl}carbamate

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Chemical information

Composition
Formula: C17H27N3O3 / Number of atoms: 50 / Formula weight: 321.415 / Formal charge: 0
Others

4d6z

Type: non-polymer / PDB classification: HETAIN / Three letter code: PK9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D6Z
History
Create componentNov 19, 2014
Initial releaseSep 23, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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

ACDLabs 12.01O=C(OC(C)(C)C)NCCCCCC(=O)NCc1cccnc1
CACTVS 3.385CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1

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InChI

InChI 1.03InChI=1S/C17H27N3O3/c1-17(2,3)23-16(22)19-11-6-4-5-9-15(21)20-13-14-8-7-10-18-12-14/h7-8,10,12H,4-6,9,11,13H2,1-3H3,(H,19,22)(H,20,21)

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InChIKey

InChI 1.03LDXDSDSWWMTDPA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl {6-oxo-6-[(pyridin-3-ylmethyl)amino]hexyl}carbamate
OpenEye OEToolkits 1.7.6tert-butyl N-[6-oxidanylidene-6-(pyridin-3-ylmethylamino)hexyl]carbamate

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PDB entries

Showing all 2 items

PDB-4d6z:
Cytochrome P450 3A4 bound to imidazole and an inhibitor

PDB-4d75:
Cytochrome P450 3A4 bound to an inhibitor

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