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- ChemComp-PKJ: N-(1,3-benzodioxol-5-yl)-2-{[5-(4-methylphenyl)[1,3]thiazolo[2,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: PKJ
NameName: N-(1,3-benzodioxol-5-yl)-2-{[5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl}acetamide

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Chemical information

Composition
Formula: C20H16N4O3S2 / Number of atoms: 45 / Formula weight: 424.496 / Formal charge: 0
Others

4pk5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PKJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PK5
History
Create componentMay 20, 2014
Initial releaseSep 3, 2014
Modify descriptorSep 5, 2014
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 12.01O=C(Nc2ccc1OCOc1c2)CSc3nnc4scc(n34)c5ccc(cc5)C
CACTVS 3.385Cc1ccc(cc1)c2csc3nnc(SCC(=O)Nc4ccc5OCOc5c4)n23
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)c2csc3n2c(nn3)SCC(=O)Nc4ccc5c(c4)OCO5

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1)c2csc3nnc(SCC(=O)Nc4ccc5OCOc5c4)n23
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)c2csc3n2c(nn3)SCC(=O)Nc4ccc5c(c4)OCO5

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InChI

InChI 1.03InChI=1S/C20H16N4O3S2/c1-12-2-4-13(5-3-12)15-9-28-19-22-23-20(24(15)19)29-10-18(25)21-14-6-7-16-17(8-14)27-11-26-16/h2-9H,10-11H2,1H3,(H,21,25)

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InChIKey

InChI 1.03XYXNYQAJSYUYNZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(1,3-benzodioxol-5-yl)-2-{[5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl}acetamide
OpenEye OEToolkits 1.9.2N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanamide

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PDB entries

Showing all 1 items

PDB-4pk5:
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with Amg-1

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