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- ChemComp-TZ1: N-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}thio... -

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Basic information

EntryDatabase: PDB chemical components / ID: TZ1
NameName: N-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}thiophene-2-carboxamide

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Chemical information

Composition
Formula: C16H9ClN4OS3 / Number of atoms: 34 / Formula weight: 404.917 / Formal charge: 0
Others

3nyx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TZ1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NYX
History
Create componentJul 16, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 12.01Clc4ccc3c(Sc1nnc(s1)NC(=O)c2sccc2)ccnc3c4
CACTVS 3.370Clc1ccc2c(Sc3sc(NC(=O)c4sccc4)nn3)ccnc2c1
OpenEye OEToolkits 1.7.0c1cc(sc1)C(=O)Nc2nnc(s2)Sc3ccnc4c3ccc(c4)Cl

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SMILES CANONICAL

CACTVS 3.370Clc1ccc2c(Sc3sc(NC(=O)c4sccc4)nn3)ccnc2c1
OpenEye OEToolkits 1.7.0c1cc(sc1)C(=O)Nc2nnc(s2)Sc3ccnc4c3ccc(c4)Cl

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InChI

InChI 1.03InChI=1S/C16H9ClN4OS3/c17-9-3-4-10-11(8-9)18-6-5-12(10)24-16-21-20-15(25-16)19-14(22)13-2-1-7-23-13/h1-8H,(H,19,20,22)

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InChIKey

InChI 1.03KWDHWMGDHBBJIA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}thiophene-2-carboxamide
OpenEye OEToolkits 1.7.0N-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3nyx:
Non-phosphorylated TYK2 JH1 domain with Quinoline-Thiadiazole-Thiophene Inhibitor

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