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- ChemComp-1LC: (2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1LC
NameName: (2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]propanamide

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Chemical information

Composition
Formula: C18H14N4O2 / Number of atoms: 38 / Formula weight: 318.329 / Formal charge: 0
Others

4jg7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1LC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JG7
History
Create componentMar 18, 2013
Initial releaseApr 10, 2013
External linksUniChem / ChemSpider / PubChem / 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 12.01N#CC(C(=O)N)Cc1cccc(c1)C(=O)c3c2cccnc2nc3
CACTVS 3.370NC(=O)[CH](Cc1cccc(c1)C(=O)c2c[nH]c3ncccc23)C#N
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(=O)c2c[nH]c3c2cccn3)CC(C#N)C(=O)N

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SMILES CANONICAL

CACTVS 3.370NC(=O)[C@H](Cc1cccc(c1)C(=O)c2c[nH]c3ncccc23)C#N
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(=O)c2c[nH]c3c2cccn3)C[C@H](C#N)C(=O)N

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InChI

InChI 1.03InChI=1S/C18H14N4O2/c19-9-13(17(20)24)8-11-3-1-4-12(7-11)16(23)15-10-22-18-14(15)5-2-6-21-18/h1-7,10,13H,8H2,(H2,20,24)(H,21,22)/t13-/m1/s1

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InChIKey

InChI 1.03UQJDULLQUOPWND-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]propanamide
OpenEye OEToolkits 1.7.6(2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]propanamide

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PDB entries

Showing all 1 items

PDB-4jg7:
Structure of RSK2 CTD bound to 3-(3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl)-2-cyanoacrylamide

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