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- ChemComp-1B4: N-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyraz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1B4
NameName: N-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

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Chemical information

Composition
Formula: C19H22N4O4 / Number of atoms: 49 / Formula weight: 370.402 / Formal charge: 0
Others

4i0r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1B4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4I0R
History
Create componentNov 20, 2012
Initial releaseOct 30, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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(c2c1nc(cnc1nc2)c3cc(OC)c(OC)c(OC)c3)NC(C)C
CACTVS 3.370COc1cc(cc(OC)c1OC)c2cnc3[nH]cc(C(=O)NC(C)C)c3n2
OpenEye OEToolkits 1.7.6CC(C)NC(=O)c1c[nH]c2c1nc(cn2)c3cc(c(c(c3)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.370COc1cc(cc(OC)c1OC)c2cnc3[nH]cc(C(=O)NC(C)C)c3n2
OpenEye OEToolkits 1.7.6CC(C)NC(=O)c1c[nH]c2c1nc(cn2)c3cc(c(c(c3)OC)OC)OC

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InChI

InChI 1.03InChI=1S/C19H22N4O4/c1-10(2)22-19(24)12-8-20-18-16(12)23-13(9-21-18)11-6-14(25-3)17(27-5)15(7-11)26-4/h6-10H,1-5H3,(H,20,21)(H,22,24)

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InChIKey

InChI 1.03WWUBOSRORWJGRU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
OpenEye OEToolkits 1.7.6N-propan-2-yl-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

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PDB entries

Showing all 1 items

PDB-4i0r:
Crystal structure of spleen tyrosine kinase complexed with 2-(3,4,5-Trimethoxy-phenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid isopropylamide

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