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- ChemComp-K0V: methyl 1-(tert-butylcarbamoyl)piperidine-4-carboxylate -

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Basic information

EntryDatabase: PDB chemical components / ID: K0V
NameName: methyl 1-(tert-butylcarbamoyl)piperidine-4-carboxylate

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Chemical information

Composition
Formula: C12H22N2O3 / Number of atoms: 39 / Formula weight: 242.315 / Formal charge: 0
Others

5qjg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K0V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QJG
History
Create componentOct 25, 2018
Initial releaseDec 19, 2018
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 12.01N(C(C)(C)C)C(=O)N1CCC(CC1)C(OC)=O
CACTVS 3.385COC(=O)C1CCN(CC1)C(=O)NC(C)(C)C
OpenEye OEToolkits 2.0.6CC(C)(C)NC(=O)N1CCC(CC1)C(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)C1CCN(CC1)C(=O)NC(C)(C)C
OpenEye OEToolkits 2.0.6CC(C)(C)NC(=O)N1CCC(CC1)C(=O)OC

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InChI

InChI 1.03InChI=1S/C12H22N2O3/c1-12(2,3)13-11(16)14-7-5-9(6-8-14)10(15)17-4/h9H,5-8H2,1-4H3,(H,13,16)

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InChIKey

InChI 1.03YNDIZCMKDPECRX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 1-(tert-butylcarbamoyl)piperidine-4-carboxylate
OpenEye OEToolkits 2.0.6methyl 1-(~{tert}-butylcarbamoyl)piperidine-4-carboxylate

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PDB entries

Showing all 5 items

PDB-5qjg:
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z44567722

PDB-5qr6:
PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z44567722

PDB-5r4k:
PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000292a

PDB-5rwx:
INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z44567722

PDB-5snz:
PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z44567722

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