Chemical Components in the PDB

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K0V : Summary

Code

K0V

One-letter code

X

Molecule name

methyl 1-(tert-butylcarbamoyl)piperidine-4-carboxylate

Systematic names

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

Formula

C12 H22 N2 O3

Formal charge

0

Molecular weight

242.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(C)(C)C)C(=O)N1CCC(CC1)C(OC)=O
SMILES CACTVS 3.385 COC(=O)C1CCN(CC1)C(=O)NC(C)(C)C
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)NC(=O)N1CCC(CC1)C(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)C1CCN(CC1)C(=O)NC(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)NC(=O)N1CCC(CC1)C(=O)OC

IUPAC InChI

InChI=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)

IUPAC InChI key

YNDIZCMKDPECRX-UHFFFAOYSA-N
K0V

wwPDB Information

Atom count

39 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-25

Last modified at

2018-12-14

Status

Released

Obsoleted

Not Assigned