Chemical Components in the PDB

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GR9 : Summary

Code

GR9

One-letter code

X

Molecule name

3-AMINO-6-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 3-amino-6-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-N-(pyridin-3-yl)pyrazine-2-carboxamide
OpenEye OEToolkits 1.9.2 3-azanyl-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-yl-pyrazine-2-carboxamide

Formula

C21 H23 N7 O3 S

Formal charge

0

Molecular weight

453.517 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c3ccc(c2nc(C(=O)Nc1cccnc1)c(nc2)N)cc3)N4CCN(C)CC4
SMILES CACTVS 3.385 CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3cnc(N)c(n3)C(=O)Nc4cccnc4
SMILES OpenEye OEToolkits 1.9.2 CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3)C(=O)Nc4cccnc4)N
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3cnc(N)c(n3)C(=O)Nc4cccnc4
Canonical SMILES OpenEye OEToolkits 1.9.2 CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3)C(=O)Nc4cccnc4)N

IUPAC InChI

InChI=1S/C21H23N7O3S/c1-27-9-11-28(12-10-27)32(30,31)17-6-4-15(5-7-17)18-14-24-20(22)19(26-18)21(29)25-16-3-2-8-23-13-16/h2-8,13-14H,9-12H2,1H3,(H2,22,24)(H,25,29)

IUPAC InChI key

FHCSBLWRGCOVPT-UHFFFAOYSA-N
GR9

wwPDB Information

Atom count

55 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-15

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned