Chemical Components in the PDB

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G8B : Summary

Code

G8B

One-letter code

X

Molecule name

3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide

Formula

C23 H26 N6 O4 S

Formal charge

0

Molecular weight

482.555 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccccc1NC(=O)c2nc(cnc2N)c3ccc(cc3)[S](=O)(=O)N4CCN(C)CC4
SMILES OpenEye OEToolkits 2.0.6 CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3)C(=O)Nc4ccccc4OC)N
Canonical SMILES CACTVS 3.385 COc1ccccc1NC(=O)c2nc(cnc2N)c3ccc(cc3)[S](=O)(=O)N4CCN(C)CC4
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3)C(=O)Nc4ccccc4OC)N

IUPAC InChI

InChI=1S/C23H26N6O4S/c1-28-11-13-29(14-12-28)34(31,32)17-9-7-16(8-10-17)19-15-25-22(24)21(26-19)23(30)27-18-5-3-4-6-20(18)33-2/h3-10,15H,11-14H2,1-2H3,(H2,24,25)(H,27,30)

IUPAC InChI key

VUQAIGCULONGGN-UHFFFAOYSA-N
G8B

wwPDB Information

Atom count

60 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-05

Last modified at

2019-07-12

Status

Released

Obsoleted

Not Assigned