Chemical Components in the PDB

pdbe.org/chem
spacer

0K0 : Summary

Code

0K0

One-letter code

X

Molecule name

3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide
OpenEye OEToolkits 1.7.6 3-azanyl-6-[3-(methylsulfonylamino)phenyl]-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide

Formula

C18 H24 N6 O3 S

Formal charge

0

Molecular weight

404.487 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Nc1cccc(c1)c3nc(C(=O)NCC2CCNCC2)c(nc3)N)C
SMILES CACTVS 3.370 C[S](=O)(=O)Nc1cccc(c1)c2cnc(N)c(n2)C(=O)NCC3CCNCC3
SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)Nc1cccc(c1)c2cnc(c(n2)C(=O)NCC3CCNCC3)N
Canonical SMILES CACTVS 3.370 C[S](=O)(=O)Nc1cccc(c1)c2cnc(N)c(n2)C(=O)NCC3CCNCC3
Canonical SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)Nc1cccc(c1)c2cnc(c(n2)C(=O)NCC3CCNCC3)N

IUPAC InChI

InChI=1S/C18H24N6O3S/c1-28(26,27)24-14-4-2-3-13(9-14)15-11-21-17(19)16(23-15)18(25)22-10-12-5-7-20-8-6-12/h2-4,9,11-12,20,24H,5-8,10H2,1H3,(H2,19,21)(H,22,25)

IUPAC InChI key

UCJDFWBCXROCMH-UHFFFAOYSA-N
0K0

wwPDB Information

Atom count

52 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-27

Last modified at

2012-04-20

Status

Released

Obsoleted

Not Assigned