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- ChemComp-RDJ: N-ethyl-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: RDJ
NameName: N-ethyl-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide

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Chemical information

Composition
Formula: C9H15N3O2S / Number of atoms: 30 / Formula weight: 229.299 / Formal charge: 0
Others

5rca

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RDJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RCA
History
Create componentFeb 10, 2020
Modify model coordinates codeMar 19, 2020
Initial releaseJun 3, 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 12.01c1(SCC(=O)NCC)nnc(o1)C(C)C
CACTVS 3.385CCNC(=O)CSc1oc(nn1)C(C)C
OpenEye OEToolkits 2.0.6CCNC(=O)CSc1nnc(o1)C(C)C

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SMILES CANONICAL

CACTVS 3.385CCNC(=O)CSc1oc(nn1)C(C)C
OpenEye OEToolkits 2.0.6CCNC(=O)CSc1nnc(o1)C(C)C

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InChI

InChI 1.03InChI=1S/C9H15N3O2S/c1-4-10-7(13)5-15-9-12-11-8(14-9)6(2)3/h6H,4-5H2,1-3H3,(H,10,13)

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InChIKey

InChI 1.03DWIDCIXKOJCTSJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-ethyl-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
OpenEye OEToolkits 2.0.6~{N}-ethyl-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamide

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PDB entries

Showing all 5 items

PDB-5r28:
PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry G08, DMSO-free

PDB-5rca:
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library G08b

PDB-8ohj:
PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry G08

PDB-9g1g:
Fragment screening of FosAKP, room-temperature structure in complex with fragment F2X-entry G08

PDB-9g1q:
Fragment screening of FosAKP, cryo structure in complex with fragment F2X-entry G08

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