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- ChemComp-GR9: 3-AMINO-6-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-N-PYRIDIN-... -

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Basic information

EntryDatabase: PDB chemical components / ID: GR9
NameName: 3-amino-6-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-N-pyridin-3-ylpyrazine-2-carboxamide

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Chemical information

Composition
Formula: C21H23N7O3S / Number of atoms: 55 / Formula weight: 453.517 / Formal charge: 0
Others

4acd

Type: non-polymer / PDB classification: HETAIN / Three letter code: GR9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ACD
History
Create componentDec 15, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / GtoPharmacology / HMDB / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3cnc(N)c(n3)C(=O)Nc4cccnc4
OpenEye OEToolkits 1.9.2CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3)C(=O)Nc4cccnc4)N

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03FHCSBLWRGCOVPT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-amino-6-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-N-(pyridin-3-yl)pyrazine-2-carboxamide
OpenEye OEToolkits 1.9.23-azanyl-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-yl-pyrazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4acd:
GSK3b in complex with inhibitor

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