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- ChemComp-QWY: 3-amino-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-6,7,8,9-tetrahydro-5H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QWY
NameName: 3-amino-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C21H19N5OS2 / Number of atoms: 48 / Formula weight: 421.538 / Formal charge: 0
Others

6vg5

Type: non-polymer / PDB classification: HETAIN / Three letter code: QWY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VG5
History
Create componentJan 9, 2020
Initial releaseJul 15, 2020
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 12.01c1ccccc1c2sc(nn2)NC(=O)c5sc3c(cc4c(n3)CCCCC4)c5N
CACTVS 3.385Nc1c(sc2nc3CCCCCc3cc12)C(=O)Nc4sc(nn4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nnc(s2)NC(=O)c3c(c4cc5c(nc4s3)CCCCC5)N

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SMILES CANONICAL

CACTVS 3.385Nc1c(sc2nc3CCCCCc3cc12)C(=O)Nc4sc(nn4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nnc(s2)NC(=O)c3c(c4cc5c(nc4s3)CCCCC5)N

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InChI

InChI 1.03InChI=1S/C21H19N5OS2/c22-16-14-11-13-9-5-2-6-10-15(13)23-20(14)28-17(16)18(27)24-21-26-25-19(29-21)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10,22H2,(H,24,26,27)

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InChIKey

InChI 1.03FGRXYHXHXBKKAK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-amino-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide
OpenEye OEToolkits 2.0.76-azanyl-~{N}-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-thia-2-azatricyclo[7.5.0.0^{3,7}]tetradeca-1(9),2,5,7-tetraene-5-carboxamide

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PDB entries

Showing all 1 items

PDB-6vg5:
DengueV-2 Capsid ST148 inhibitor Complex

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