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- ChemComp-19Q: 2-cyclopropyl-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 19Q
NameName: 2-cyclopropyl-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

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Chemical information

Composition
Formula: C15H20N4O2 / Number of atoms: 41 / Formula weight: 288.345 / Formal charge: 0
Others

4hvg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 19Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HVG
History
Create componentNov 12, 2012
Initial releaseJan 11, 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)C3CC3)NC(C)C(O)(C)C
CACTVS 3.370C[CH](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)(C)O
OpenEye OEToolkits 1.7.6CC(C(C)(C)O)NC(=O)c1c[nH]c2c1nc(cn2)C3CC3

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SMILES CANONICAL

CACTVS 3.370C[C@H](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)(C)O
OpenEye OEToolkits 1.7.6C[C@@H](C(C)(C)O)NC(=O)c1c[nH]c2c1nc(cn2)C3CC3

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InChI

InChI 1.03InChI=1S/C15H20N4O2/c1-8(15(2,3)21)18-14(20)10-6-16-13-12(10)19-11(7-17-13)9-4-5-9/h6-9,21H,4-5H2,1-3H3,(H,16,17)(H,18,20)/t8-/m0/s1

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InChIKey

InChI 1.03ODYYFDDUIDLRBK-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-cyclopropyl-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
OpenEye OEToolkits 1.7.62-cyclopropyl-N-[(2S)-3-methyl-3-oxidanyl-butan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

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PDB entries

Showing all 1 items

PDB-4hvg:
JAK3 kinase domain in complex with 2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((S)-2-hydroxy-1,2-dimethyl-propyl)-amide

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