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- ChemComp-50H: 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 50H
NameName: 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide

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Chemical information

Composition
Formula: C21H19N5O3 / Number of atoms: 48 / Formula weight: 389.407 / Formal charge: 0
Others

5c26

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 50H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5C26
History
Create componentJul 7, 2015
Initial releaseOct 7, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01n1c(cn3ccnc3c1Nc2ccc(OC)c(OC)c2)c4cc(C(=O)N)ccc4
CACTVS 3.385COc1ccc(Nc2nc(cn3ccnc23)c4cccc(c4)C(N)=O)cc1OC
OpenEye OEToolkits 1.9.2COc1ccc(cc1OC)Nc2c3nccn3cc(n2)c4cccc(c4)C(=O)N

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Nc2nc(cn3ccnc23)c4cccc(c4)C(N)=O)cc1OC
OpenEye OEToolkits 1.9.2COc1ccc(cc1OC)Nc2c3nccn3cc(n2)c4cccc(c4)C(=O)N

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InChI

InChI 1.03InChI=1S/C21H19N5O3/c1-28-17-7-6-15(11-18(17)29-2)24-20-21-23-8-9-26(21)12-16(25-20)13-4-3-5-14(10-13)19(22)27/h3-12H,1-2H3,(H2,22,27)(H,24,25)

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InChIKey

InChI 1.03QJHCMTUHZIJSPR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide
OpenEye OEToolkits 1.9.23-[8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl]benzamide

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PDB entries

Showing all 1 items

PDB-5c26:
Crystal structure of SYK in complex with compound 1

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