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- ChemComp-RU4: 4-(1,2,3-thiadiazol-4-yl)phenyl ethylcarbamate -

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Basic information

EntryDatabase: PDB chemical components / ID: RU4
NameName: 4-(1,2,3-thiadiazol-4-yl)phenyl ethylcarbamate

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Chemical information

Composition
Formula: C11H11N3O2S / Number of atoms: 28 / Formula weight: 249.289 / Formal charge: 0
Others

5r4g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RU4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5R4G
History
Create componentFeb 25, 2020
Initial releaseApr 1, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / ZINC / 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(C(Oc1ccc(cc1)c2nnsc2)=O)CC
CACTVS 3.385CCNC(=O)Oc1ccc(cc1)c2csnn2
OpenEye OEToolkits 2.0.6CCNC(=O)Oc1ccc(cc1)c2csnn2

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SMILES CANONICAL

CACTVS 3.385CCNC(=O)Oc1ccc(cc1)c2csnn2
OpenEye OEToolkits 2.0.6CCNC(=O)Oc1ccc(cc1)c2csnn2

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InChI

InChI 1.03InChI=1S/C11H11N3O2S/c1-2-12-11(15)16-9-5-3-8(4-6-9)10-7-17-14-13-10/h3-7H,2H2,1H3,(H,12,15)

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InChIKey

InChI 1.03VSHNRASUUBQGMG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(1,2,3-thiadiazol-4-yl)phenyl ethylcarbamate
OpenEye OEToolkits 2.0.6[4-(1,2,3-thiadiazol-4-yl)phenyl] ~{N}-ethylcarbamate

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PDB entries

Showing all 3 items

PDB-5r4g:
PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000621a

PDB-5r51:
PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N14003a

PDB-7gs7:
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000621a

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