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- ChemComp-50R: 4-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 50R
NameName: 4-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C15H11IN2O2S / Number of atoms: 32 / Formula weight: 410.23 / Formal charge: 0
Others

5cei

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 50R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CEI
History
Create componentJul 8, 2015
Initial releaseFeb 10, 2016
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 12.01c1(C(NC)=O)sc2cncc(c2c1)Oc3ccc(cc3)I
CACTVS 3.385CNC(=O)c1sc2cncc(Oc3ccc(I)cc3)c2c1
OpenEye OEToolkits 1.9.2CNC(=O)c1cc2c(cncc2s1)Oc3ccc(cc3)I

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1sc2cncc(Oc3ccc(I)cc3)c2c1
OpenEye OEToolkits 1.9.2CNC(=O)c1cc2c(cncc2s1)Oc3ccc(cc3)I

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InChI

InChI 1.03InChI=1S/C15H11IN2O2S/c1-17-15(19)13-6-11-12(7-18-8-14(11)21-13)20-10-4-2-9(16)3-5-10/h2-8H,1H3,(H,17,19)

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InChIKey

InChI 1.03QHMOZKVAGIEXJR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide
OpenEye OEToolkits 1.9.24-(4-iodanylphenoxy)-N-methyl-thieno[2,3-c]pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5cei:
Crystal structure of CDK8:Cyclin C complex with compound 22

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