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- ChemComp-CG4: 4-[(3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}b... -

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Basic information

EntryDatabase: PDB chemical components / ID: CG4
NameName: 4-[(3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzoyl)amino]benzoic acid

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Chemical information

Composition
Formula: C28H23N5O5 / Number of atoms: 61 / Formula weight: 509.513 / Formal charge: 0
Others

4pv0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CG4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PV0
History
Create componentMar 19, 2014
Initial releaseMay 21, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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=C(O)c1ccc(cc1)NC(=O)c5cccc(c2nc(c3nccn3c2)Nc4ccc(OC)c(OC)c4)c5
CACTVS 3.385COc1ccc(Nc2nc(cn3ccnc23)c4cccc(c4)C(=O)Nc5ccc(cc5)C(O)=O)cc1OC
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)Nc2c3nccn3cc(n2)c4cccc(c4)C(=O)Nc5ccc(cc5)C(=O)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Nc2nc(cn3ccnc23)c4cccc(c4)C(=O)Nc5ccc(cc5)C(O)=O)cc1OC
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)Nc2c3nccn3cc(n2)c4cccc(c4)C(=O)Nc5ccc(cc5)C(=O)O

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InChI

InChI 1.03InChI=1S/C28H23N5O5/c1-37-23-11-10-21(15-24(23)38-2)30-25-26-29-12-13-33(26)16-22(32-25)18-4-3-5-19(14-18)27(34)31-20-8-6-17(7-9-20)28(35)36/h3-16H,1-2H3,(H,30,32)(H,31,34)(H,35,36)

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InChIKey

InChI 1.03VCLOZUGEZMWXFF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzoyl)amino]benzoic acid
OpenEye OEToolkits 1.7.64-[[3-[8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]carbonylamino]benzoic acid

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PDB entries

Showing all 1 items

PDB-4pv0:
Crystal structure of spleen tyrosine kinase (Syk) in complex with an imidazopyrazine inhibitor

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