Chemical Components in the PDB

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O4F : Summary

Code

O4F

One-letter code

X

Molecule name

N-(1-cyanocyclopropyl)-1-(3-methylpyridin-4-yl)piperidine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(1-cyanocyclopropyl)-1-(3-methylpyridin-4-yl)piperidine-4-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-(1-cyanocyclopropyl)-1-(3-methylpyridin-4-yl)piperidine-4-carboxamide

Formula

C16 H20 N4 O

Formal charge

0

Molecular weight

284.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CC1(CC1)NC(=O)C1CCN(CC1)c1ccncc1C
SMILES CACTVS 3.385 Cc1cnccc1N2CCC(CC2)C(=O)NC3(CC3)C#N
SMILES OpenEye OEToolkits 2.0.7 Cc1cnccc1N2CCC(CC2)C(=O)NC3(CC3)C#N
Canonical SMILES CACTVS 3.385 Cc1cnccc1N2CCC(CC2)C(=O)NC3(CC3)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cnccc1N2CCC(CC2)C(=O)NC3(CC3)C#N

IUPAC InChI

InChI=1S/C16H20N4O/c1-12-10-18-7-2-14(12)20-8-3-13(4-9-20)15(21)19-16(11-17)5-6-16/h2,7,10,13H,3-6,8-9H2,1H3,(H,19,21)

IUPAC InChI key

VADYKWPOUVEKIU-UHFFFAOYSA-N
O4F

wwPDB Information

Atom count

41 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-21

Last modified at

2023-04-21

Status

Released

Obsoleted

Not Assigned