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- ChemComp-932: N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 932
NameName: N-[4-methyl-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: C18H17N5O2S / Number of atoms: 43 / Formula weight: 367.425 / Formal charge: 0
Others

3ptg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 932 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PTG
History
Create componentDec 9, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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=C2N(c1ccccc1CC2)CC(=O)Nc4scc(c4c3ncnn3)C
CACTVS 3.370Cc1csc(NC(=O)CN2C(=O)CCc3ccccc23)c1c4[nH]ncn4
OpenEye OEToolkits 1.7.0Cc1csc(c1c2[nH]ncn2)NC(=O)CN3c4ccccc4CCC3=O

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SMILES CANONICAL

CACTVS 3.370Cc1csc(NC(=O)CN2C(=O)CCc3ccccc23)c1c4[nH]ncn4
OpenEye OEToolkits 1.7.0Cc1csc(c1c2[nH]ncn2)NC(=O)CN3c4ccccc4CCC3=O

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InChI

InChI 1.03InChI=1S/C18H17N5O2S/c1-11-9-26-18(16(11)17-19-10-20-22-17)21-14(24)8-23-13-5-3-2-4-12(13)6-7-15(23)25/h2-5,9-10H,6-8H2,1H3,(H,21,24)(H,19,20,22)

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InChIKey

InChI 1.03HJUDFJRTVGXBRF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide
OpenEye OEToolkits 1.7.0N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-3ptg:
Design and Synthesis of a Novel, Orally Efficacious Tri-substituted Thiophene Based JNK Inhibitor

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