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- ChemComp-KSR: 6-(5-methoxy-1-methyl-1H-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine -

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Basic information

EntryDatabase: PDB chemical components / ID: KSR
NameName: 6-(5-methoxy-1-methyl-1H-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine

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Chemical information

Composition
Formula: C16H14N4O / Number of atoms: 35 / Formula weight: 278.309 / Formal charge: 0
Others

3ack

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KSR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ACK
History
Create componentJan 13, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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

CACTVS 3.352COc1ccc2n(C)cc(c3[nH]c4nccnc4c3)c2c1
OpenEye OEToolkits 1.7.0Cn1cc(c2c1ccc(c2)OC)c3cc4c([nH]3)nccn4

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SMILES CANONICAL

CACTVS 3.352COc1ccc2n(C)cc(c3[nH]c4nccnc4c3)c2c1
OpenEye OEToolkits 1.7.0Cn1cc(c2c1ccc(c2)OC)c3cc4c([nH]3)nccn4

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InChI

InChI 1.03InChI=1S/C16H14N4O/c1-20-9-12(11-7-10(21-2)3-4-15(11)20)13-8-14-16(19-13)18-6-5-17-14/h3-9H,1-2H3,(H,18,19)

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InChIKey

InChI 1.03MIJMZVTYIXYSDK-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.16-(5-methoxy-1-methyl-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine

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PDB entries

Showing all 1 items

PDB-3ack:
Crystal structure of Pyrrolo pyrazine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394)

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