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- ChemComp-Q9S: 5-{4-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]piperidin-1-yl}-1,3,4-th... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q9S
NameName: 5-{4-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]piperidin-1-yl}-1,3,4-thiadiazol-2-amine

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Chemical information

Composition
Formula: C9H13N7OS2 / Number of atoms: 32 / Formula weight: 299.376 / Formal charge: 0
Others

6uk6

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q9S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UK6
History
Create componentOct 8, 2019
Initial releaseOct 7, 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 12.01Nc3nnc(OC1CCN(CC1)c2nnc(N)s2)s3
CACTVS 3.385Nc1sc(OC2CCN(CC2)c3sc(N)nn3)nn1
OpenEye OEToolkits 2.0.7C1CN(CCC1Oc2nnc(s2)N)c3nnc(s3)N

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SMILES CANONICAL

CACTVS 3.385Nc1sc(OC2CCN(CC2)c3sc(N)nn3)nn1
OpenEye OEToolkits 2.0.7C1CN(CCC1Oc2nnc(s2)N)c3nnc(s3)N

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InChI

InChI 1.03InChI=1S/C9H13N7OS2/c10-6-12-14-8(18-6)16-3-1-5(2-4-16)17-9-15-13-7(11)19-9/h5H,1-4H2,(H2,10,12)(H2,11,13)

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InChIKey

InChI 1.03RUDRLRZJXZZCQT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{4-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]piperidin-1-yl}-1,3,4-thiadiazol-2-amine
OpenEye OEToolkits 2.0.75-[4-[(5-azanyl-1,3,4-thiadiazol-2-yl)oxy]piperidin-1-yl]-1,3,4-thiadiazol-2-amine

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PDB entries

Showing all 1 items

PDB-6uk6:
Crystal structure of human GAC in complex with inhibitor UPGL00018

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