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- ChemComp-34I: N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: 34I
NameName: N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide

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Chemical information

Composition
Formula: C18H14N6O2S / Number of atoms: 41 / Formula weight: 378.408 / Formal charge: 0
Others

3rtp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 34I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RTP
History
Create componentMay 31, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseMay 8, 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 12.01N#Cc2c(c1ncnn1)c(sc2)NC(=O)CN4c3ccccc3CCC4=O
CACTVS 3.370O=C(CN1C(=O)CCc2ccccc12)Nc3scc(C#N)c3c4[nH]ncn4
OpenEye OEToolkits 1.7.2c1ccc2c(c1)CCC(=O)N2CC(=O)Nc3c(c(cs3)C#N)c4[nH]ncn4

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SMILES CANONICAL

CACTVS 3.370O=C(CN1C(=O)CCc2ccccc12)Nc3scc(C#N)c3c4[nH]ncn4
OpenEye OEToolkits 1.7.2c1ccc2c(c1)CCC(=O)N2CC(=O)Nc3c(c(cs3)C#N)c4[nH]ncn4

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InChI

InChI 1.03InChI=1S/C18H14N6O2S/c19-7-12-9-27-18(16(12)17-20-10-21-23-17)22-14(25)8-24-13-4-2-1-3-11(13)5-6-15(24)26/h1-4,9-10H,5-6,8H2,(H,22,25)(H,20,21,23)

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InChIKey

InChI 1.03WNRCGOJLZOLSJN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide
OpenEye OEToolkits 1.7.2N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxidanylidene-3,4-dihydroquinolin-1-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-3rtp:
Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration

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