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- ChemComp-QAM: N-(5-{[1-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy}-1,3,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: QAM
NameName: N-(5-{[1-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy}-1,3,4-thiadiazol-2-yl)-2-phenylacetamide

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Chemical information

Composition
Formula: C17H19N7O2S2 / Number of atoms: 47 / Formula weight: 417.508 / Formal charge: 0
Others

6umf

Type: non-polymer / PDB classification: HETAIN / Three letter code: QAM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UMF
History
Create componentOct 10, 2019
Initial releaseOct 14, 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 12.01N(c3sc(OC1CCN(CC1)c2sc(N)nn2)nn3)C(Cc4ccccc4)=O
CACTVS 3.385Nc1sc(nn1)N2CCC(CC2)Oc3sc(NC(=O)Cc4ccccc4)nn3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(=O)Nc2nnc(s2)OC3CCN(CC3)c4nnc(s4)N

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SMILES CANONICAL

CACTVS 3.385Nc1sc(nn1)N2CCC(CC2)Oc3sc(NC(=O)Cc4ccccc4)nn3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(=O)Nc2nnc(s2)OC3CCN(CC3)c4nnc(s4)N

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InChI

InChI 1.03InChI=1S/C17H19N7O2S2/c18-14-20-22-16(27-14)24-8-6-12(7-9-24)26-17-23-21-15(28-17)19-13(25)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,18,20)(H,19,21,25)

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InChIKey

InChI 1.03KOUAUIYDHAPKFX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(5-{[1-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy}-1,3,4-thiadiazol-2-yl)-2-phenylacetamide
OpenEye OEToolkits 2.0.7~{N}-[5-[1-(5-azanyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3,4-thiadiazol-2-yl]-2-phenyl-ethanamide

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PDB entries

Showing all 1 items

PDB-6umf:
Crystal structure of human GAC in complex with inhibitor UPGL00012

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