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- ChemComp-QAJ: 2-(pyridin-3-yl)-N-(5-{4-[(5-{[(pyridin-3-yl)acetyl]amino}-1,3,4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QAJ
NameName: 2-(pyridin-3-yl)-N-(5-{4-[(5-{[(pyridin-3-yl)acetyl]amino}-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl}-1,3,4-thiadiazol-2-yl)acetamide

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Chemical information

Composition
Formula: C23H24N10O2S2 / Number of atoms: 61 / Formula weight: 536.632 / Formal charge: 0
Others

6umd

Type: non-polymer / PDB classification: HETAIN / Three letter code: QAJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UMD
History
Create componentOct 10, 2019
Initial releaseOct 14, 2020
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01N1(CCC(CC1)Nc3nnc(NC(Cc2cccnc2)=O)s3)c4sc(nn4)NC(=O)Cc5cccnc5
CACTVS 3.385O=C(Cc1cccnc1)Nc2sc(NC3CCN(CC3)c4sc(NC(=O)Cc5cccnc5)nn4)nn2
OpenEye OEToolkits 2.0.7c1cc(cnc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)Cc5cccnc5

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SMILES CANONICAL

CACTVS 3.385O=C(Cc1cccnc1)Nc2sc(NC3CCN(CC3)c4sc(NC(=O)Cc5cccnc5)nn4)nn2
OpenEye OEToolkits 2.0.7c1cc(cnc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)Cc5cccnc5

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InChI

InChI 1.03InChI=1S/C23H24N10O2S2/c34-18(11-15-3-1-7-24-13-15)27-21-30-29-20(36-21)26-17-5-9-33(10-6-17)23-32-31-22(37-23)28-19(35)12-16-4-2-8-25-14-16/h1-4,7-8,13-14,17H,5-6,9-12H2,(H,26,29)(H,27,30,34)(H,28,31,35)

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InChIKey

InChI 1.03UQDLJRCGWUXXGY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(pyridin-3-yl)-N-(5-{4-[(5-{[(pyridin-3-yl)acetyl]amino}-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl}-1,3,4-thiadiazol-2-yl)acetamide
OpenEye OEToolkits 2.0.72-pyridin-3-yl-~{N}-[5-[[1-[5-(2-pyridin-3-ylethanoylamino)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide

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PDB entries

Showing all 2 items

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

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

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