G8N Ligand Summary Page - RCSB PDB

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247,086Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API G8N

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

Created:	2018-09-06
Last modified:	2019-07-17

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1 entries where G8N is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	12

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	3-azanyl-~{N}-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
Systematic Name (OpenEye OEToolkits)	3-azanyl-~{N}-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
Formula	C19 H26 N6 O4 S
Molecular Weight	434.513
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COCCNC(=O)c1nc(cnc1N)c2ccc(cc2)[S](=O)(=O)N3CCN(C)CC3
SMILES	OpenEye OEToolkits	2.0.6	CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3)C(=O)NCCOC)N
Canonical SMILES	CACTVS	3.385	COCCNC(=O)c1nc(cnc1N)c2ccc(cc2)[S](=O)(=O)N3CCN(C)CC3
Canonical SMILES	OpenEye OEToolkits	2.0.6	CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3)C(=O)NCCOC)N
InChI	InChI	1.03	InChI=1S/C19H26N6O4S/c1-24-8-10-25(11-9-24)30(27,28)15-5-3-14(4-6-15)16-13-22-18(20)17(23-16)19(26)21-7-12-29-2/h3-6,13H,7-12H2,1-2H3,(H2,20,22)(H,21,26)
InChIKey	InChI	1.03	UGPIRDVEWKQIDA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	10367481
ChEMBL	CHEMBL2177179

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