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- ChemComp-RMM: (2E)-2-cyano-3-[3-(1H-pyrazol-4-yl)phenyl]prop-2-enamide -

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Basic information

EntryDatabase: PDB chemical components / ID: RMM
NameName: (2E)-2-cyano-3-[3-(1H-pyrazol-4-yl)phenyl]prop-2-enamide

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Chemical information

Composition
Formula: C13H10N4O / Number of atoms: 28 / Formula weight: 238.245 / Formal charge: 0
Others

4m8t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RMM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4M8T
History
Create componentSep 9, 2013
Initial releaseOct 22, 2014
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#C/C(C(=O)N)=C\c1cccc(c1)c2cnnc2
CACTVS 3.385NC(=O)C(=Cc1cccc(c1)c2c[nH]nc2)C#N
OpenEye OEToolkits 1.7.6c1cc(cc(c1)c2c[nH]nc2)C=C(C#N)C(=O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)C(=C/c1cccc(c1)c2c[nH]nc2)/C#N
OpenEye OEToolkits 1.7.6c1cc(cc(c1)c2c[nH]nc2)/C=C(\C#N)/C(=O)N

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InChI

InChI 1.03InChI=1S/C13H10N4O/c14-6-11(13(15)18)5-9-2-1-3-10(4-9)12-7-16-17-8-12/h1-5,7-8H,(H2,15,18)(H,16,17)/b11-5+

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InChIKey

InChI 1.03YCZXMEXRJXFIIS-VZUCSPMQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-2-cyano-3-[3-(1H-pyrazol-4-yl)phenyl]prop-2-enamide
OpenEye OEToolkits 1.7.6(E)-2-cyano-3-[3-(1H-pyrazol-4-yl)phenyl]prop-2-enamide

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PDB entries

Showing all 1 items

PDB-4m8t:
RSK2 T493M C-Terminal Kinase Domain in complex with 3-(3-(1H-pyrazol-4-yl)phenyl)-2-cyanoacrylamide

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