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- ChemComp-DO9: 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]... -

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Basic information

EntryDatabase: PDB chemical components / ID: DO9
NameName: 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea

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Chemical information

Composition
Formula: C19H15N5S2 / Number of atoms: 41 / Formula weight: 377.486 / Formal charge: 0
Others

6kof

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DO9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KOF
History
Create componentAug 20, 2019
Initial releaseMar 25, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385S=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N
OpenEye OEToolkits 2.0.7c1cc(ccc1C#N)NC(=S)NCc2cnc3n2c(cs3)C#CC4CC4

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SMILES CANONICAL

CACTVS 3.385S=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N
OpenEye OEToolkits 2.0.7c1cc(ccc1C#N)NC(=S)NCc2cnc3n2c(cs3)C#CC4CC4

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InChI

InChI 1.03InChI=1S/C19H15N5S2/c20-9-14-3-6-15(7-4-14)23-18(25)21-10-17-11-22-19-24(17)16(12-26-19)8-5-13-1-2-13/h3-4,6-7,11-13H,1-2,10H2,(H2,21,23,25)

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InChIKey

InChI 1.03OROIVWMQNZZDMT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6kof:
Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) in complex with compound 47

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