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- ChemComp-057: N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 057
NameName: N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide

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Chemical information

Composition
Formula: C21H22N4O2 / Number of atoms: 49 / Formula weight: 362.425 / Formal charge: 0
Others

3fqh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 57 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FQH
History
Create componentJan 9, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=C(c1cc2c(cc1)n(cc2c4cc3cccnc3n4)C)NC(C)(C)CO
CACTVS 3.341Cn1cc(c2[nH]c3ncccc3c2)c4cc(ccc14)C(=O)NC(C)(C)CO
OpenEye OEToolkits 1.5.0CC(C)(CO)NC(=O)c1ccc2c(c1)c(cn2C)c3cc4cccnc4[nH]3

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SMILES CANONICAL

CACTVS 3.341Cn1cc(c2[nH]c3ncccc3c2)c4cc(ccc14)C(=O)NC(C)(C)CO
OpenEye OEToolkits 1.5.0CC(C)(CO)NC(=O)c1ccc2c(c1)c(cn2C)c3cc4cccnc4[nH]3

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InChI

InChI 1.03InChI=1S/C21H22N4O2/c1-21(2,12-26)24-20(27)14-6-7-18-15(9-14)16(11-25(18)3)17-10-13-5-4-8-22-19(13)23-17/h4-11,26H,12H2,1-3H3,(H,22,23)(H,24,27)

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InChIKey

InChI 1.03XZRYCTLOGNCQDG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide
OpenEye OEToolkits 1.5.0N-(1-hydroxy-2-methyl-propan-2-yl)-1-methyl-3-(1H-pyrrolo[5,4-b]pyridin-2-yl)indole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-3fqh:
Crystal structure of spleen tyrosine kinase complexed with a 2-substituted 7-azaindole

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