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- ChemComp-2P3: 5-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2P3
NameName: 5-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione

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Chemical information

Composition
Formula: C10H9N3O2S / Number of atoms: 25 / Formula weight: 235.262 / Formal charge: 0
Others

4ni0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2P3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NI0
History
Create componentDec 23, 2013
Initial releaseAug 20, 2014
External linksUniChem / ChemSpider / 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 12.01S=C1NN=C(N1)C2Oc3ccccc3OC2
CACTVS 3.385S=C1NN=C(N1)[CH]2COc3ccccc3O2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)OCC(O2)C3=NNC(=S)N3

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SMILES CANONICAL

CACTVS 3.385S=C1NN=C(N1)[C@H]2COc3ccccc3O2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)OC[C@@H](O2)C3=NNC(=S)N3

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InChI

InChI 1.03InChI=1S/C10H9N3O2S/c16-10-11-9(12-13-10)8-5-14-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H2,11,12,13,16)/t8-/m1/s1

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InChIKey

InChI 1.03WDUGNJIRKJHDNF-MRVPVSSYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
OpenEye OEToolkits 1.7.63-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,4-dihydro-1,2,4-triazole-5-thione

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PDB entries

Showing all 1 items

PDB-4ni0:
Quaternary R3 CO-liganded hemoglobin structure in complex with a thiol containing compound

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