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- ChemComp-V25: ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-ind... -

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Basic information

EntryDatabase: PDB chemical components / ID: V25
NameName: ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate

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Chemical information

Composition
Formula: C15H13Cl2N3O2 / Number of atoms: 35 / Formula weight: 338.189 / Formal charge: 0
Others

2vag

Type: non-polymer / PDB classification: HETAIN / Three letter code: V25 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VAG
History
Create componentAug 31, 2007
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 10.04N#C\C(c2c1ccc(Cl)c(Cl)c1n(c2C(=O)OCC)C)=C\N
CACTVS 3.341CCOC(=O)c1n(C)c2c(Cl)c(Cl)ccc2c1C(=CN)C#N
OpenEye OEToolkits 1.5.0CCOC(=O)c1c(c2ccc(c(c2n1C)Cl)Cl)C(=CN)C#N

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SMILES CANONICAL

CACTVS 3.341CCOC(=O)c1n(C)c2c(Cl)c(Cl)ccc2c1\C(=C/N)C#N
OpenEye OEToolkits 1.5.0CCOC(=O)c1c(c2ccc(c(c2n1C)Cl)Cl)/C(=C\N)/C#N

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InChI

InChI 1.03InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6-

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InChIKey

InChI 1.03CXJCGSPAPOTTSF-VURMDHGXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate
OpenEye OEToolkits 1.5.0ethyl 3-[(E)-2-amino-1-cyano-ethenyl]-6,7-dichloro-1-methyl-indole-2-carboxylate

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PDB entries

Showing all 4 items

PDB-2vag:
Crystal structure of di-phosphorylated human CLK1 in complex with a novel substituted indole inhibitor

PDB-2wu7:
Crystal Structure of the Human CLK3 in complex with V25

PDB-6qty:
Non-phosphorylated human CLK1 in complex with an indole inhibitor to 1.65 Ang

PDB-6tw2:
Re-refined crystal structure of di-phosphorylated human CLK1 in complex with a novel substituted indole inhibitor

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